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

C19H27N5O3S — CID 7581092

IUPACN-[[(2S)-butan-2-yl]carbamoyl]-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](C)NC(=O)NC(=O)CSc1nnc(-c2cccc(C)c2)n1CCOC
InChIInChI=1S/C19H27N5O3S/c1-5-14(3)20-18(26)21-16(25)12-28-19-23-22-17(24(19)9-10-27-4)15-8-6-7-13(2)11-15/h6-8,11,14H,5,9-10,12H2,1-4H3,(H2,20,21,25,26)/t14-/m0/s1
InChIKeyVZOWLLMGRFTPRF-AWEZNQCLSA-N
MW405.52 g/mol
LogP2.62
Rot. Bonds9

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

N-[[(2S)-butan-2-yl]carbamoyl]-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7581092) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[[(2S)-butan-2-yl]carbamoyl]-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[(2S)-butan-2-yl]carbamoyl]-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7581092
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC NameN-[[(2S)-butan-2-yl]carbamoyl]-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](C)NC(=O)NC(=O)CSc1nnc(-c2cccc(C)c2)n1CCOC
InChIInChI=1S/C19H27N5O3S/c1-5-14(3)20-18(26)21-16(25)12-28-19-23-22-17(24(19)9-10-27-4)15-8-6-7-13(2)11-15/h6-8,11,14H,5,9-10,12H2,1-4H3,(H2,20,21,25,26)/t14-/m0/s1
InChIKeyVZOWLLMGRFTPRF-AWEZNQCLSA-N
XLogP2.62
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7146350
N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7580917
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
2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2548283
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7528566
N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7235205
2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7580926
N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7819049
N-[2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide
CID 2625460
N-[[(2S)-butan-2-yl]carbamoyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895291
2-[3-(3-methylphenyl)-5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 18093342

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-butan-2-yl]carbamoyl]-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[[(2S)-butan-2-yl]carbamoyl]-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7581092) is N-[[(2S)-butan-2-yl]carbamoyl]-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[[(2S)-butan-2-yl]carbamoyl]-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[[(2S)-butan-2-yl]carbamoyl]-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC[C@H](C)NC(=O)NC(=O)CSc1nnc(-c2cccc(C)c2)n1CCOC.
What is the InChIKey of N-[[(2S)-butan-2-yl]carbamoyl]-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VZOWLLMGRFTPRF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-5-14(3)20-18(26)21-16(25)12-28-19-23-22-17(24(19)9-10-27-4)15-8-6-7-13(2)11-15/h6-8,11,14H,5,9-10,12H2,1-4H3,(H2,20,21,25,26)/t14-/m0/s1.
What are the key properties of N-[[(2S)-butan-2-yl]carbamoyl]-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[[(2S)-butan-2-yl]carbamoyl]-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 405.52 g/mol, XLogP of 2.62, 9 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-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7581092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).