2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

C23H25Cl2N5O2S — CID 126350718

IUPAC2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2C)cc1
InChIInChI=1S/C23H25Cl2N5O2S/c1-13(2)20(27-22(32)17-10-7-15(24)11-18(17)25)21-28-29-23(30(21)4)33-12-19(31)26-16-8-5-14(3)6-9-16/h5-11,13,20H,12H2,1-4H3,(H,26,31)(H,27,32)/t20-/m0/s1
InChIKeyKDCRAJYQYWIMSZ-FQEVSTJZSA-N
MW506.46 g/mol
LogP5.29
Rot. Bonds8

About 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 126350718) has the molecular formula C23H25Cl2N5O2S and a molecular weight of 506.46 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
PubChem CID126350718
Molecular FormulaC23H25Cl2N5O2S
Molecular Weight506.46 g/mol
Exact Mass505.11
IUPAC Name2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2C)cc1
InChIInChI=1S/C23H25Cl2N5O2S/c1-13(2)20(27-22(32)17-10-7-15(24)11-18(17)25)21-28-29-23(30(21)4)33-12-19(31)26-16-8-5-14(3)6-9-16/h5-11,13,20H,12H2,1-4H3,(H,26,31)(H,27,32)/t20-/m0/s1
InChIKeyKDCRAJYQYWIMSZ-FQEVSTJZSA-N
XLogP5.29
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126366402
2,4-dichloro-N-[(1R)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126356070
2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126365826
2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126362383
methyl 3-[[2-[[5-[(1R)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126348517
2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126353375
N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide
CID 126346845
2,4-dichloro-N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126363968
4-chloro-N-[(1S)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126362593
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
4-chloro-N-[(1R)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126366930
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

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 126350718) is 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is Cc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2C)cc1.
What is the InChIKey of 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The InChIKey is KDCRAJYQYWIMSZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25Cl2N5O2S/c1-13(2)20(27-22(32)17-10-7-15(24)11-18(17)25)21-28-29-23(30(21)4)33-12-19(31)26-16-8-5-14(3)6-9-16/h5-11,13,20H,12H2,1-4H3,(H,26,31)(H,27,32)/t20-/m0/s1.
What are the key properties of 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 506.46 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 126350718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).