(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C18H23N5OS — CID 2504272

IUPAC(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nnc(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)n1-c1ccccc1
InChIInChI=1S/C18H23N5OS/c1-12(2)18(5,11-19)20-16(24)13(3)25-17-22-21-14(4)23(17)15-9-7-6-8-10-15/h6-10,12-13H,1-5H3,(H,20,24)/t13-,18+/m0/s1
InChIKeyXCEAENIAFVZJTM-SCLBCKFNSA-N
MW357.48 g/mol
LogP3.11
Rot. Bonds6

About (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 2504272) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID2504272
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nnc(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)n1-c1ccccc1
InChIInChI=1S/C18H23N5OS/c1-12(2)18(5,11-19)20-16(24)13(3)25-17-22-21-14(4)23(17)15-9-7-6-8-10-15/h6-10,12-13H,1-5H3,(H,20,24)/t13-,18+/m0/s1
InChIKeyXCEAENIAFVZJTM-SCLBCKFNSA-N
XLogP3.11
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42976036
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7168979
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-cyano-3-methylbutan-2-yl)propanamide
CID 46640392
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895228
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-3-methylbutan-2-yl)propanamide
CID 42976081
N-(2-fluorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4802783
(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7994402
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40624588
N-(2-cyano-3-methylbutan-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 51140105
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7902736
(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(4-methylquinolin-2-yl)sulfanylpropanamide
CID 41084416

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 2504272) is (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1nnc(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)n1-c1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is XCEAENIAFVZJTM-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-12(2)18(5,11-19)20-16(24)13(3)25-17-22-21-14(4)23(17)15-9-7-6-8-10-15/h6-10,12-13H,1-5H3,(H,20,24)/t13-,18+/m0/s1.
What are the key properties of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 357.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 2504272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).