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

C28H40ClN5O2S — CID 126350935

IUPAC4-chloro-N-[(1S)-1-[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)n1C
InChIInChI=1S/C28H40ClN5O2S/c1-19(2)25(30-27(36)20-14-16-21(29)17-15-20)26-31-32-28(33(26)3)37-18-24(35)34(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h14-17,19,22-23,25H,4-13,18H2,1-3H3,(H,30,36)/t25-/m0/s1
InChIKeyKLKYABVYCLLKHQ-VWLOTQADSA-N
MW546.18 g/mol
LogP6.18
Rot. Bonds9

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

4-chloro-N-[(1S)-1-[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126350935) has the molecular formula C28H40ClN5O2S and a molecular weight of 546.18 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-1-[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-1-[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
PubChem CID126350935
Molecular FormulaC28H40ClN5O2S
Molecular Weight546.18 g/mol
Exact Mass545.26
IUPAC Name4-chloro-N-[(1S)-1-[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)n1C
InChIInChI=1S/C28H40ClN5O2S/c1-19(2)25(30-27(36)20-14-16-21(29)17-15-20)26-31-32-28(33(26)3)37-18-24(35)34(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h14-17,19,22-23,25H,4-13,18H2,1-3H3,(H,30,36)/t25-/m0/s1
InChIKeyKLKYABVYCLLKHQ-VWLOTQADSA-N
XLogP6.18
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.18
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
3,4-dichloro-N-[[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126350444
4-chloro-N-[(1S)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 1304110
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-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
4-chloro-N-[(1S)-1-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126352801
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
4-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126357048
N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126160223
2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124549961
4-methyl-N-[2-methyl-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 4026286
4-chloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 41009589

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-1-[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The IUPAC name of 4-chloro-N-[(1S)-1-[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126350935) is 4-chloro-N-[(1S)-1-[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1S)-1-[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1S)-1-[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)n1C.
What is the InChIKey of 4-chloro-N-[(1S)-1-[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The InChIKey is KLKYABVYCLLKHQ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H40ClN5O2S/c1-19(2)25(30-27(36)20-14-16-21(29)17-15-20)26-31-32-28(33(26)3)37-18-24(35)34(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h14-17,19,22-23,25H,4-13,18H2,1-3H3,(H,30,36)/t25-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-1-[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
4-chloro-N-[(1S)-1-[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 546.18 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-1-[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126350935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).