(2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C22H21N5OS2 — CID 1328923

IUPAC(2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESC[C@H](Sc1nnc(Cc2ccccc2)n1Cc1ccccc1)C(=O)Nc1nccs1
InChIInChI=1S/C22H21N5OS2/c1-16(20(28)24-21-23-12-13-29-21)30-22-26-25-19(14-17-8-4-2-5-9-17)27(22)15-18-10-6-3-7-11-18/h2-13,16H,14-15H2,1H3,(H,23,24,28)/t16-/m0/s1
InChIKeyRNWLVCCNOHMHGG-INIZCTEOSA-N
MW435.58 g/mol
LogP4.49
Rot. Bonds8

About (2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

(2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 1328923) has the molecular formula C22H21N5OS2 and a molecular weight of 435.58 g/mol. Its IUPAC name is (2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID1328923
Molecular FormulaC22H21N5OS2
Molecular Weight435.58 g/mol
Exact Mass435.12
IUPAC Name(2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESC[C@H](Sc1nnc(Cc2ccccc2)n1Cc1ccccc1)C(=O)Nc1nccs1
InChIInChI=1S/C22H21N5OS2/c1-16(20(28)24-21-23-12-13-29-21)30-22-26-25-19(14-17-8-4-2-5-9-17)27(22)15-18-10-6-3-7-11-18/h2-13,16H,14-15H2,1H3,(H,23,24,28)/t16-/m0/s1
InChIKeyRNWLVCCNOHMHGG-INIZCTEOSA-N
XLogP4.49
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 1313906
(2S)-2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 2216143
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7369171
(2R)-2-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 41133816
N-[1-[4-ethyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6495252
(2S)-2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 26368789
2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 17017769
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7339322
(2S)-2-[[4-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 28523471
(2R)-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 40990164
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 43869377
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 6495743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 1328923) is (2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is C[C@H](Sc1nnc(Cc2ccccc2)n1Cc1ccccc1)C(=O)Nc1nccs1.
What is the InChIKey of (2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is RNWLVCCNOHMHGG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21N5OS2/c1-16(20(28)24-21-23-12-13-29-21)30-22-26-25-19(14-17-8-4-2-5-9-17)27(22)15-18-10-6-3-7-11-18/h2-13,16H,14-15H2,1H3,(H,23,24,28)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
(2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 435.58 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 1328923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).