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CAS 1385020-40-5 (2S)-2-(3-Aminopropyl)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3(2H)-carboxamide Hydrochloride molecular structure lightbox
CAS RN: 1385020-40-5

(2S)-2-(3-Aminopropyl)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3(2H)-carboxamide Hydrochloride

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5 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251112 100mg In stock Shanghai Inquiry
Batchno.20250721 10mg In stock Shanghai Inquiry
Batchno.20260107 250mg In stock Shanghai Inquiry
Batchno.20260109 25mg Out of stock Inquiry
Batchno.20250422 50mg Out of stock Inquiry
  • Product code: starshine_CAS1385020-40-5
  • Purity/Analytical Methods: >99.0%
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1385020-40-5 / (2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide;hydrochloride

Standard CAS: 1385020-40-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1385020-40-5
Multi CAS
No
Molecular Formula
C20H23ClF2N4O2S
Molecular Weight
456.900000
Exact Mass
456.119831
SMILES
CN(C(=O)N1[C@](SC(=N1)C2=C(C=CC(=C2)F)F)(CCCN)C3=CC=CC=C3)OC.Cl
InChI
InChI=1S/C20H22F2N4O2S.ClH/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22;/h3-5,7-10,13H,6,11-12,23H2,1-2H3;1H/t20-;/m0./s1
InChIKey
CTAIFVHCDONNPS-BDQAORGHSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
116.15
TPSA
71.16

LogP / Solubility

WLOGP
4.3
MLOGP
3.82
XLogP3
4.3
Consensus LogP
4.14
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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