2-chloro-N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

C25H30ClN5O2S — CID 3403510

IUPAC2-chloro-N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCc1ccc(NC(=O)CSc2nnc(C(CC(C)C)NC(=O)c3ccccc3Cl)n2C)c(C)c1
InChIInChI=1S/C25H30ClN5O2S/c1-15(2)12-21(28-24(33)18-8-6-7-9-19(18)26)23-29-30-25(31(23)5)34-14-22(32)27-20-11-10-16(3)13-17(20)4/h6-11,13,15,21H,12,14H2,1-5H3,(H,27,32)(H,28,33)
InChIKeyARDSCVKDDUNXST-UHFFFAOYSA-N
MW500.07 g/mol
LogP5.33
Rot. Bonds9

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

2-chloro-N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 3403510) has the molecular formula C25H30ClN5O2S and a molecular weight of 500.07 g/mol. Its IUPAC name is 2-chloro-N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
PubChem CID3403510
Molecular FormulaC25H30ClN5O2S
Molecular Weight500.07 g/mol
Exact Mass499.18
IUPAC Name2-chloro-N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCc1ccc(NC(=O)CSc2nnc(C(CC(C)C)NC(=O)c3ccccc3Cl)n2C)c(C)c1
InChIInChI=1S/C25H30ClN5O2S/c1-15(2)12-21(28-24(33)18-8-6-7-9-19(18)26)23-29-30-25(31(23)5)34-14-22(32)27-20-11-10-16(3)13-17(20)4/h6-11,13,15,21H,12,14H2,1-5H3,(H,27,32)(H,28,33)
InChIKeyARDSCVKDDUNXST-UHFFFAOYSA-N
XLogP5.33
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.07
LogP ≤ 55.33
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)-3-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
CID 126355403
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-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
N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
CID 126371425
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-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126346817
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-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126370706
2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 41339006
2-chloro-N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126359575
2-chloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 2198102

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The IUPAC name of 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) is 2-chloro-N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is Cc1ccc(NC(=O)CSc2nnc(C(CC(C)C)NC(=O)c3ccccc3Cl)n2C)c(C)c1.
What is the InChIKey of 2-chloro-N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The InChIKey is ARDSCVKDDUNXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2S/c1-15(2)12-21(28-24(33)18-8-6-7-9-19(18)26)23-29-30-25(31(23)5)34-14-22(32)27-20-11-10-16(3)13-17(20)4/h6-11,13,15,21H,12,14H2,1-5H3,(H,27,32)(H,28,33).
What are the key properties of 2-chloro-N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
2-chloro-N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 500.07 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 3403510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).