7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(4-oxocyclohexyl)-1,3-benzodioxole-5-carboxamide

C24H27ClN2O5S — CID 156852178

About 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(4-oxocyclohexyl)-1,3-benzodioxole-5-carboxamide

7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(4-oxocyclohexyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 156852178) has the molecular formula C24H27ClN2O5S and a molecular weight of 493.02 g/mol. Its IUPAC name is 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(4-oxocyclohexyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(4-oxocyclohexyl)-1,3-benzodioxole-5-carboxamide
• PubChem CID: 156852178
• Molecular Formula: C24H27ClN2O5S
• Molecular Weight: 493.02 g/mol
• Exact Mass: 492.15
• IUPAC Name: 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(4-oxocyclohexyl)-1,3-benzodioxole-5-carboxamide
• SMILES: [2H]C([2H])(NC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(=O)CC1)O2)c1c(SC)cc(C)[nH]c1=O
• InChI: InChI=1S/C24H27ClN2O5S/c1-12-9-19(33-4)17(23(30)27-12)11-26-22(29)16-10-18(25)21-20(13(16)2)31-24(3,32-21)14-5-7-15(28)8-6-14/h9-10,14H,5-8,11H2,1-4H3,(H,26,29)(H,27,30)/i11D2
• InChIKey: UCPYKMNXXREQAW-ZWGOZCLVSA-N
• XLogP: 4.54
• TPSA: 97.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.02
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(4-oxocyclohexyl)-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(4-oxocyclohexyl)-1,3-benzodioxole-5-carboxamide (CID 156852178) is 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(4-oxocyclohexyl)-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(4-oxocyclohexyl)-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(4-oxocyclohexyl)-1,3-benzodioxole-5-carboxamide is [2H]C([2H])(NC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(=O)CC1)O2)c1c(SC)cc(C)[nH]c1=O.

What is the InChIKey of 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(4-oxocyclohexyl)-1,3-benzodioxole-5-carboxamide?

The InChIKey is UCPYKMNXXREQAW-ZWGOZCLVSA-N. The full InChI is InChI=1S/C24H27ClN2O5S/c1-12-9-19(33-4)17(23(30)27-12)11-26-22(29)16-10-18(25)21-20(13(16)2)31-24(3,32-21)14-5-7-15(28)8-6-14/h9-10,14H,5-8,11H2,1-4H3,(H,26,29)(H,27,30)/i11D2.

What are the key properties of 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(4-oxocyclohexyl)-1,3-benzodioxole-5-carboxamide?

7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(4-oxocyclohexyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 493.02 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(4-oxocyclohexyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 156852178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).