![CAS 1393886-88-8 (S)-N6-[2-(trans-4-AMinocyclohexyl)ethyl]-N6-propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diaMine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB42597337(1).gif)
CAS RN: 1393886-88-8
(S)-N6-[2-(trans-4-AMinocyclohexyl)ethyl]-N6-propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diaMine
- Product code: SSC-049971
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: 0.25g
- Available purity: tech. 85%
- 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 |
|---|---|---|---|---|
| 0.25g | tech. 85% | 0 Out of Stock | Shenzhen | Inquiry |
1393886-88-8 / (6S)-6-N-[2-(4-aminocyclohexyl)ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
Basic Information
CAS
1393886-88-8
Multi CAS
No
Molecular Formula
C18H32N4S
Molecular Weight
336.500000
Exact Mass
336.234768
SMILES
CCCN(CCC1CCC(CC1)N)[C@H]2CCC3=C(C2)SC(=N3)N
InChI
InChI=1S/C18H32N4S/c1-2-10-22(11-9-13-3-5-14(19)6-4-13)15-7-8-16-17(12-15)23-18(20)21-16/h13-15H,2-12,19H2,1H3,(H2,20,21)/t13?,14?,15-/m0/s1
InChIKey
CJSNSEJQHILRQM-NRXISQOPSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
5
Fraction Csp3
0.83
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
98.75
TPSA
68.17
LogP / Solubility
WLOGP
3.2
MLOGP
2.83
XLogP3
3.3
Consensus LogP
3.11
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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