N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C23H23ClN4O2S — CID 40967634

IUPACN-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(C(=O)CSc1nncn1-c1ccccc1)[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C23H23ClN4O2S/c1-27(23(14-8-7-13-20(23)29)18-11-5-6-12-19(18)24)21(30)15-31-22-26-25-16-28(22)17-9-3-2-4-10-17/h2-6,9-12,16H,7-8,13-15H2,1H3/t23-/m1/s1
InChIKeyPZNPVMXDMJJUIE-HSZRJFAPSA-N
MW454.98 g/mol
LogP4.51
Rot. Bonds6

About N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 40967634) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID40967634
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC NameN-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(C(=O)CSc1nncn1-c1ccccc1)[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C23H23ClN4O2S/c1-27(23(14-8-7-13-20(23)29)18-11-5-6-12-19(18)24)21(30)15-31-22-26-25-16-28(22)17-9-3-2-4-10-17/h2-6,9-12,16H,7-8,13-15H2,1H3/t23-/m1/s1
InChIKeyPZNPVMXDMJJUIE-HSZRJFAPSA-N
XLogP4.51
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 40967634) is N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CN(C(=O)CSc1nncn1-c1ccccc1)[C@@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PZNPVMXDMJJUIE-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-27(23(14-8-7-13-20(23)29)18-11-5-6-12-19(18)24)21(30)15-31-22-26-25-16-28(22)17-9-3-2-4-10-17/h2-6,9-12,16H,7-8,13-15H2,1H3/t23-/m1/s1.
What are the key properties of N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 454.98 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 40967634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).