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CAS 1416133-16-8 N-[(1S,2S)-1,2-diphenyl-2-(1-piperidinyl)ethyl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-Thiourea molecular structure lightbox
CAS RN: 1416133-16-8

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

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250525 10mg / 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1416133-16-8
  • Purity/Analytical Methods: >99.0%
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1416133-16-8 / [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S)-1,2-diphenyl-2-piperidin-1-ylethyl]carbamothioylamino]oxan-2-yl]methyl acetate

Standard CAS: 1416133-16-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1416133-16-8
Multi CAS
No
Molecular Formula
C34H43N3O9S
Molecular Weight
669.800000
Exact Mass
669.272001
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=S)N[C@@H](C2=CC=CC=C2)[C@H](C3=CC=CC=C3)N4CCCCC4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C34H43N3O9S/c1-21(38)42-20-27-30(43-22(2)39)31(44-23(3)40)32(45-24(4)41)33(46-27)36-34(47)35-28(25-14-8-5-9-15-25)29(26-16-10-6-11-17-26)37-18-12-7-13-19-37/h5-6,8-11,14-17,27-33H,7,12-13,18-20H2,1-4H3,(H2,35,36,47)/t27-,28+,29+,30-,31+,32-,33-/m1/s1
InChIKey
QGAQQBRYIUUTDI-JPSIDBLISA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
11
H-bond acceptors
11
H-bond donors
2
Molar refractivity
174.62
TPSA
141.73

LogP / Solubility

WLOGP
3.5
MLOGP
3.14
XLogP3
3.5
Consensus LogP
3.38
Log S (ESOL)
-5.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.32

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
8

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