3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

C24H27N5O4S — CID 124578992

IUPAC3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)C(C)C)cc1
InChIInChI=1S/C24H27N5O4S/c1-14(2)20(26-22(31)16-10-8-15(3)9-11-16)21-27-28-24(29(21)4)34-13-19(30)25-18-7-5-6-17(12-18)23(32)33/h5-12,14,20H,13H2,1-4H3,(H,25,30)(H,26,31)(H,32,33)/t20-/m0/s1
InChIKeyTUOBZEYKLCMCHC-FQEVSTJZSA-N
MW481.58 g/mol
LogP3.68
Rot. Bonds9

About 3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 124578992) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is 3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID124578992
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)C(C)C)cc1
InChIInChI=1S/C24H27N5O4S/c1-14(2)20(26-22(31)16-10-8-15(3)9-11-16)21-27-28-24(29(21)4)34-13-19(30)25-18-7-5-6-17(12-18)23(32)33/h5-12,14,20H,13H2,1-4H3,(H,25,30)(H,26,31)(H,32,33)/t20-/m0/s1
InChIKeyTUOBZEYKLCMCHC-FQEVSTJZSA-N
XLogP3.68
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126167657
N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126165819
4-methoxy-N-[2-methyl-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 5042762
N-[2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 2946306
N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126156814
3-[[2-[[4-ethyl-5-[(1R)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126155220
N-[(1R)-1-[5-[2-(4-chloro-3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 1021745
3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 124631094
4-methyl-N-[(1R)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126144922
4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 3260625
4-methyl-N-[2-methyl-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 4026286
N-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124525899

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 124578992) is 3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)C(C)C)cc1.
What is the InChIKey of 3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is TUOBZEYKLCMCHC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-14(2)20(26-22(31)16-10-8-15(3)9-11-16)21-27-28-24(29(21)4)34-13-19(30)25-18-7-5-6-17(12-18)23(32)33/h5-12,14,20H,13H2,1-4H3,(H,25,30)(H,26,31)(H,32,33)/t20-/m0/s1.
What are the key properties of 3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 481.58 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 124578992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).