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CAS 1471290-69-3 N-[(1S,2S)-2-(1-piperidinylaMino)cyclohexyl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-Thiourea molecular structure lightbox
CAS RN: 1471290-69-3

N-[(1S,2S)-2-(1-piperidinylaMino)cyclohexyl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-Thiourea

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250726 10mg / 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1471290-69-3
  • Purity/Analytical Methods: >99.0%
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1471290-69-3 / [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate

Standard CAS: 1471290-69-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1471290-69-3
Multi CAS
No
Molecular Formula
C26H41N3O9S
Molecular Weight
571.700000
Exact Mass
571.256351
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=S)N[C@H]2CCCC[C@@H]2N3CCCCC3)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C26H41N3O9S/c1-15(30)34-14-21-22(35-16(2)31)23(36-17(3)32)24(37-18(4)33)25(38-21)28-26(39)27-19-10-6-7-11-20(19)29-12-8-5-9-13-29/h19-25H,5-14H2,1-4H3,(H2,27,28,39)/t19-,20-,21+,22+,23-,24+,25+/m0/s1
InChIKey
TWUOYHIJSWLMMB-CQYMSPLPSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Fraction Csp3
0.81
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
2
Molar refractivity
142.29
TPSA
141.73

LogP / Solubility

WLOGP
1.33
MLOGP
1.22
XLogP3
1.8
Consensus LogP
1.45
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.26

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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