(2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C17H21N5O2S — CID 8738957

IUPAC(2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C17H21N5O2S/c1-11(15(23)20-16(24)18-13-9-5-6-10-13)25-17-19-14(21-22-17)12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,19,21,22)(H2,18,20,23,24)/t11-/m0/s1
InChIKeyVMPGJOLLIFXUQG-NSHDSACASA-N
MW359.46 g/mol
LogP2.72
Rot. Bonds5

About (2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8738957) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is (2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8738957
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name(2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C17H21N5O2S/c1-11(15(23)20-16(24)18-13-9-5-6-10-13)25-17-19-14(21-22-17)12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,19,21,22)(H2,18,20,23,24)/t11-/m0/s1
InChIKeyVMPGJOLLIFXUQG-NSHDSACASA-N
XLogP2.72
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(cyclohexylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
CID 8731025
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738844
(2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954127
N-(cyclohexylcarbamoyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 4779584
(2S)-N-(cyclohexylcarbamoyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 2550334
(2S)-N-cyclohexyl-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908432
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride
CID 71319951
(2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908423
N-cycloheptyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3906065
(2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738914
N-cyclooctyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5019410
(2R)-N-(4-fluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8738957) is (2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)NC(=O)NC1CCCC1.
What is the InChIKey of (2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is VMPGJOLLIFXUQG-NSHDSACASA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-11(15(23)20-16(24)18-13-9-5-6-10-13)25-17-19-14(21-22-17)12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,19,21,22)(H2,18,20,23,24)/t11-/m0/s1.
What are the key properties of (2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 359.46 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8738957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).