(2S)-N-(5-chloro-2-pyridinyl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C21H24ClN5OS2 — CID 25351522

IUPAC(2S)-N-(5-chloro-2-pyridinyl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C21H24ClN5OS2/c1-14(20(28)24-18-10-9-15(22)13-23-18)30-21-26-25-19(12-17-8-5-11-29-17)27(21)16-6-3-2-4-7-16/h5,8-11,13-14,16H,2-4,6-7,12H2,1H3,(H,23,24,28)/t14-/m0/s1
InChIKeyMVSYQFCICHIZSV-AWEZNQCLSA-N
MW462.04 g/mol
LogP5.60
Rot. Bonds7

About (2S)-N-(5-chloro-2-pyridinyl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(5-chloro-2-pyridinyl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 25351522) has the molecular formula C21H24ClN5OS2 and a molecular weight of 462.04 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-pyridinyl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-pyridinyl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID25351522
Molecular FormulaC21H24ClN5OS2
Molecular Weight462.04 g/mol
Exact Mass461.11
IUPAC Name(2S)-N-(5-chloro-2-pyridinyl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C21H24ClN5OS2/c1-14(20(28)24-18-10-9-15(22)13-23-18)30-21-26-25-19(12-17-8-5-11-29-17)27(21)16-6-3-2-4-7-16/h5,8-11,13-14,16H,2-4,6-7,12H2,1H3,(H,23,24,28)/t14-/m0/s1
InChIKeyMVSYQFCICHIZSV-AWEZNQCLSA-N
XLogP5.60
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.04
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-N-(5-chloro-2-pyridinyl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]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)-N-cyclopentyl-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7662454
(2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2623458
(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 25445578
(2R)-N-(cyclopentylcarbamoyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9383207
(2S)-N-cyclopropyl-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7662399
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 51202616
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 51307158
(2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 40785902
methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
CID 9383160
(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 40818960
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 75855913
2-[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide
CID 17470986

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-pyridinyl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(5-chloro-2-pyridinyl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 25351522) is (2S)-N-(5-chloro-2-pyridinyl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-pyridinyl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-pyridinyl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of (2S)-N-(5-chloro-2-pyridinyl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is MVSYQFCICHIZSV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24ClN5OS2/c1-14(20(28)24-18-10-9-15(22)13-23-18)30-21-26-25-19(12-17-8-5-11-29-17)27(21)16-6-3-2-4-7-16/h5,8-11,13-14,16H,2-4,6-7,12H2,1H3,(H,23,24,28)/t14-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-pyridinyl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(5-chloro-2-pyridinyl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 462.04 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-pyridinyl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 25351522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).