CAS RN: 1105188-50-8
4-Methyl-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine
- Product code: SSC-011555
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 | Hong Kong | Inquiry |
1105188-50-8 / 4-methyl-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine
4-methyl-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine | MFCD11987004 | 4-methyl-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine
Basic Information
CAS
1105188-50-8
Multi CAS
No
Molecular Formula
C15H21N3OS
Molecular Weight
291.400000
Exact Mass
291.140533
SMILES
CC1=C2C(=CC=C1)SC(=N2)NCCCN3CCOCC3
InChI
InChI=1S/C15H21N3OS/c1-12-4-2-5-13-14(12)17-15(20-13)16-6-3-7-18-8-10-19-11-9-18/h2,4-5H,3,6-11H2,1H3,(H,16,17)
InChIKey
TVPVSLKHCCLGNT-UHFFFAOYSA-N
Synonyms
4-methyl-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine
MFCD11987004
4-methyl-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine
F2182-0085
SCHEMBL22640091
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
84.72
TPSA
37.39
LogP / Solubility
WLOGP
2.74
MLOGP
2.42
XLogP3
3.1
Consensus LogP
2.75
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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