N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide

C23H26ClN5O2S — CID 55670623

IUPACN-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
SMILESCSc1nc2nc(C)c(CC(=O)N(C)C3(c4ccccc4Cl)CCCCC3=O)c(C)n2n1
InChIInChI=1S/C23H26ClN5O2S/c1-14-16(15(2)29-21(25-14)26-22(27-29)32-4)13-20(31)28(3)23(12-8-7-11-19(23)30)17-9-5-6-10-18(17)24/h5-6,9-10H,7-8,11-13H2,1-4H3
InChIKeyZCMJBBMOACTHTK-UHFFFAOYSA-N
MW472.01 g/mol
LogP4.16
Rot. Bonds5

About N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide

N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide (PubChem CID 55670623) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
PubChem CID55670623
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC NameN-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
SMILESCSc1nc2nc(C)c(CC(=O)N(C)C3(c4ccccc4Cl)CCCCC3=O)c(C)n2n1
InChIInChI=1S/C23H26ClN5O2S/c1-14-16(15(2)29-21(25-14)26-22(27-29)32-4)13-20(31)28(3)23(12-8-7-11-19(23)30)17-9-5-6-10-18(17)24/h5-6,9-10H,7-8,11-13H2,1-4H3
InChIKeyZCMJBBMOACTHTK-UHFFFAOYSA-N
XLogP4.16
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide?
The IUPAC name of N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide (CID 55670623) is N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide is CSc1nc2nc(C)c(CC(=O)N(C)C3(c4ccccc4Cl)CCCCC3=O)c(C)n2n1.
What is the InChIKey of N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide?
The InChIKey is ZCMJBBMOACTHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-14-16(15(2)29-21(25-14)26-22(27-29)32-4)13-20(31)28(3)23(12-8-7-11-19(23)30)17-9-5-6-10-18(17)24/h5-6,9-10H,7-8,11-13H2,1-4H3.
What are the key properties of N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide?
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide has a molecular weight of 472.01 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide is sourced from PubChem (CID 55670623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).