N-[[(2S)-butan-2-yl]carbamoyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C15H20N6O2S — CID 7895291

IUPACN-[[(2S)-butan-2-yl]carbamoyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC[C@H](C)NC(=O)NC(=O)CSc1nnc(-c2ccncc2)n1C
InChIInChI=1S/C15H20N6O2S/c1-4-10(2)17-14(23)18-12(22)9-24-15-20-19-13(21(15)3)11-5-7-16-8-6-11/h5-8,10H,4,9H2,1-3H3,(H2,17,18,22,23)/t10-/m0/s1
InChIKeyOWZZACOUUYMZJN-JTQLQIEISA-N
MW348.43 g/mol
LogP1.59
Rot. Bonds6

About N-[[(2S)-butan-2-yl]carbamoyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[[(2S)-butan-2-yl]carbamoyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7895291) has the molecular formula C15H20N6O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is N-[[(2S)-butan-2-yl]carbamoyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[(2S)-butan-2-yl]carbamoyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7895291
Molecular FormulaC15H20N6O2S
Molecular Weight348.43 g/mol
Exact Mass348.14
IUPAC NameN-[[(2S)-butan-2-yl]carbamoyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC[C@H](C)NC(=O)NC(=O)CSc1nnc(-c2ccncc2)n1C
InChIInChI=1S/C15H20N6O2S/c1-4-10(2)17-14(23)18-12(22)9-24-15-20-19-13(21(15)3)11-5-7-16-8-6-11/h5-8,10H,4,9H2,1-3H3,(H2,17,18,22,23)/t10-/m0/s1
InChIKeyOWZZACOUUYMZJN-JTQLQIEISA-N
XLogP1.59
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895668
N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813046
N-(2-methylpropylcarbamoyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2641371
N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7146350
N-(ethylcarbamoyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518694
N-[(2R)-butan-2-yl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2696357
N-[1-(1-benzofuran-2-yl)ethyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17429495
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7174259
1-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7894963
4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 1243979
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 25238927
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2499858

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-butan-2-yl]carbamoyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[[(2S)-butan-2-yl]carbamoyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7895291) is N-[[(2S)-butan-2-yl]carbamoyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[[(2S)-butan-2-yl]carbamoyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[[(2S)-butan-2-yl]carbamoyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC[C@H](C)NC(=O)NC(=O)CSc1nnc(-c2ccncc2)n1C.
What is the InChIKey of N-[[(2S)-butan-2-yl]carbamoyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is OWZZACOUUYMZJN-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20N6O2S/c1-4-10(2)17-14(23)18-12(22)9-24-15-20-19-13(21(15)3)11-5-7-16-8-6-11/h5-8,10H,4,9H2,1-3H3,(H2,17,18,22,23)/t10-/m0/s1.
What are the key properties of N-[[(2S)-butan-2-yl]carbamoyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[[(2S)-butan-2-yl]carbamoyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 348.43 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-butan-2-yl]carbamoyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7895291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).