![CAS 185104-11-4 N-[2-[Bis(1-methylethyl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-4-thiazolecarboxamide hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/185104-11-4.png)
CAS RN: 185104-11-4
N-[2-[Bis(1-methylethyl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-4-thiazolecarboxamide hydrochloride
- Product code: SSC-085627
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
185104-11-4 / N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;trihydrate;hydrochloride
Basic Information
CAS
185104-11-4
Multi CAS
No
Molecular Formula
C21H37ClN4O8S
Molecular Weight
541.100000
Exact Mass
540.202063
SMILES
CC(C)N(CCNC(=O)C1=CSC(=N1)NC(=O)C2=CC(=C(C=C2O)OC)OC)C(C)C.O.O.O.Cl
InChI
InChI=1S/C21H30N4O5S.ClH.3H2O/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26;;;;/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27);1H;3*1H2
InChIKey
NPTDXIXCQCFGKC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
11
Fraction Csp3
0.48
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
3
Molar refractivity
138.68
TPSA
207.52
LogP / Solubility
WLOGP
0.91
MLOGP
0.85
XLogP3
0.91
Consensus LogP
0.89
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
-
-
-
Sodium hexamethylene-1,6-bisthiosulfate dihydrate
- CAS RN: 5719-73-3
- Product Code: LINS889728
-
1-benzyl-2,3,4,6,7,8,9,10-octahydropyriMido[1,2-a]azepin-1-iuM chloride
- CAS RN: 49663-94-7
- Product Code: SSC-155886
-
Tetrathiafulvalene-3,4,5,6-tetrakis(4-benzoic acid)
- CAS RN: 1392413-73-8
- Product Code: SSC-049671
![CAS 49663-94-7 1-benzyl-2,3,4,6,7,8,9,10-octahydropyriMido[1,2-a]azepin-1-iuM chloride molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/49663-94-7.png)
