N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H26N6OS — CID 2510402

IUPACN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc2-c2cccnc2)c(C)c1
InChIInChI=1S/C23H26N6OS/c1-15(2)23(5,14-24)26-20(30)13-31-22-28-27-21(18-7-6-10-25-12-18)29(22)19-9-8-16(3)11-17(19)4/h6-12,15H,13H2,1-5H3,(H,26,30)/t23-/m0/s1
InChIKeyFHCYBUHMGWGBKW-QHCPKHFHSA-N
MW434.57 g/mol
LogP4.09
Rot. Bonds7

About N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2510402) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2510402
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC NameN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc2-c2cccnc2)c(C)c1
InChIInChI=1S/C23H26N6OS/c1-15(2)23(5,14-24)26-20(30)13-31-22-28-27-21(18-7-6-10-25-12-18)29(22)19-9-8-16(3)11-17(19)4/h6-12,15H,13H2,1-5H3,(H,26,30)/t23-/m0/s1
InChIKeyFHCYBUHMGWGBKW-QHCPKHFHSA-N
XLogP4.09
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1075067
2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2549604
N-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1455951
N-(5-chloro-2-cyanophenyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2085763
(2S)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2549657
2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 35648645
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2613403
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2376349
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40569122
N-(3-methylbutyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2604325
2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2549616
N-(tert-butylcarbamoyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16526503

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2510402) is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc2-c2cccnc2)c(C)c1.
What is the InChIKey of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FHCYBUHMGWGBKW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26N6OS/c1-15(2)23(5,14-24)26-20(30)13-31-22-28-27-21(18-7-6-10-25-12-18)29(22)19-9-8-16(3)11-17(19)4/h6-12,15H,13H2,1-5H3,(H,26,30)/t23-/m0/s1.
What are the key properties of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 434.57 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2510402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).