2-chloro-N-[(1S)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C23H25ClN4O3S — CID 2212777

IUPAC2-chloro-N-[(1S)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCOc1ccc(C(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3Cl)C(C)C)n2C)cc1
InChIInChI=1S/C23H25ClN4O3S/c1-14(2)20(25-22(30)17-7-5-6-8-18(17)24)21-26-27-23(28(21)3)32-13-19(29)15-9-11-16(31-4)12-10-15/h5-12,14,20H,13H2,1-4H3,(H,25,30)/t20-/m0/s1
InChIKeyMMLBGPVAOGBFOZ-FQEVSTJZSA-N
MW473.00 g/mol
LogP4.58
Rot. Bonds9

About 2-chloro-N-[(1S)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

2-chloro-N-[(1S)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 2212777) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
PubChem CID2212777
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC Name2-chloro-N-[(1S)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCOc1ccc(C(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3Cl)C(C)C)n2C)cc1
InChIInChI=1S/C23H25ClN4O3S/c1-14(2)20(25-22(30)17-7-5-6-8-18(17)24)21-26-27-23(28(21)3)32-13-19(29)15-9-11-16(31-4)12-10-15/h5-12,14,20H,13H2,1-4H3,(H,25,30)/t20-/m0/s1
InChIKeyMMLBGPVAOGBFOZ-FQEVSTJZSA-N
XLogP4.58
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124549961
4-chloro-N-[(1R)-1-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126355907
4-methyl-N-[2-methyl-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 4026286
methyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363167
2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126359868
N-[1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 3921958
2-chloro-N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124551829
2-chloro-N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126359057
N-[(1S)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 2221797
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-chloro-N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 1287237
2-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126362331

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The IUPAC name of 2-chloro-N-[(1S)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 2212777) is 2-chloro-N-[(1S)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1S)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is COc1ccc(C(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3Cl)C(C)C)n2C)cc1.
What is the InChIKey of 2-chloro-N-[(1S)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The InChIKey is MMLBGPVAOGBFOZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-14(2)20(25-22(30)17-7-5-6-8-18(17)24)21-26-27-23(28(21)3)32-13-19(29)15-9-11-16(31-4)12-10-15/h5-12,14,20H,13H2,1-4H3,(H,25,30)/t20-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
2-chloro-N-[(1S)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 473.00 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 2212777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).