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

C24H27Cl2N5O2S — CID 126355403

IUPAC2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
SMILESCc1ccccc1NC(=O)CSc1nnc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)cc2Cl)n1C
InChIInChI=1S/C24H27Cl2N5O2S/c1-14(2)11-20(28-23(33)17-10-9-16(25)12-18(17)26)22-29-30-24(31(22)4)34-13-21(32)27-19-8-6-5-7-15(19)3/h5-10,12,14,20H,11,13H2,1-4H3,(H,27,32)(H,28,33)/t20-/m1/s1
InChIKeyUIILLWUNYQDLPH-HXUWFJFHSA-N
MW520.49 g/mol
LogP5.68
Rot. Bonds9

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

2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide (PubChem CID 126355403) has the molecular formula C24H27Cl2N5O2S and a molecular weight of 520.49 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
PubChem CID126355403
Molecular FormulaC24H27Cl2N5O2S
Molecular Weight520.49 g/mol
Exact Mass519.13
IUPAC Name2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
SMILESCc1ccccc1NC(=O)CSc1nnc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)cc2Cl)n1C
InChIInChI=1S/C24H27Cl2N5O2S/c1-14(2)11-20(28-23(33)17-10-9-16(25)12-18(17)26)22-29-30-24(31(22)4)34-13-21(32)27-19-8-6-5-7-15(19)3/h5-10,12,14,20H,11,13H2,1-4H3,(H,27,32)(H,28,33)/t20-/m1/s1
InChIKeyUIILLWUNYQDLPH-HXUWFJFHSA-N
XLogP5.68
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-[(1S)-3-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
CID 126355398
2,4-dichloro-N-[(1R)-1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126359697
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-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
CID 126365471
2-chloro-N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 3403510
2-chloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
CID 126359974
2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
CID 126346998
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553937
2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553938
2,4-dichloro-N-[(1S)-3-methyl-1-[4-methyl-5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
CID 126358817
N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
CID 126366568
2,4-dichloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 3584342

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide (CID 126355403) is 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide is Cc1ccccc1NC(=O)CSc1nnc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)cc2Cl)n1C.
What is the InChIKey of 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide?
The InChIKey is UIILLWUNYQDLPH-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27Cl2N5O2S/c1-14(2)11-20(28-23(33)17-10-9-16(25)12-18(17)26)22-29-30-24(31(22)4)34-13-21(32)27-19-8-6-5-7-15(19)3/h5-10,12,14,20H,11,13H2,1-4H3,(H,27,32)(H,28,33)/t20-/m1/s1.
What are the key properties of 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide?
2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide has a molecular weight of 520.49 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide is sourced from PubChem (CID 126355403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).