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

C29H32ClN3O4S — CID 170420693

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

(2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-pyridin-2-ylcyclohexyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 170420693) has the molecular formula C29H32ClN3O4S and a molecular weight of 554.11 g/mol. Its IUPAC name is (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-pyridin-2-ylcyclohexyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-pyridin-2-ylcyclohexyl)-1,3-benzodioxole-5-carboxamide
• PubChem CID: 170420693
• Molecular Formula: C29H32ClN3O4S
• Molecular Weight: 554.11 g/mol
• Exact Mass: 553.18
• IUPAC Name: (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-pyridin-2-ylcyclohexyl)-1,3-benzodioxole-5-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)O[C@](C)(C1CCC(c3ccccn3)CC1)O2
• InChI: InChI=1S/C29H32ClN3O4S/c1-16-13-24(38-4)21(28(35)33-16)15-32-27(34)20-14-22(30)26-25(17(20)2)36-29(3,37-26)19-10-8-18(9-11-19)23-7-5-6-12-31-23/h5-7,12-14,18-19H,8-11,15H2,1-4H3,(H,32,34)(H,33,35)/t18?,19?,29-/m0/s1
• InChIKey: MKLFUZSEULTTJG-TVHVKOFWSA-N
• XLogP: 6.15
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.11
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-pyridin-2-ylcyclohexyl)-1,3-benzodioxole-5-carboxamide (CID 170420693) is (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-pyridin-2-ylcyclohexyl)-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-pyridin-2-ylcyclohexyl)-1,3-benzodioxole-5-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)O[C@](C)(C1CCC(c3ccccn3)CC1)O2.

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

The InChIKey is MKLFUZSEULTTJG-TVHVKOFWSA-N. The full InChI is InChI=1S/C29H32ClN3O4S/c1-16-13-24(38-4)21(28(35)33-16)15-32-27(34)20-14-22(30)26-25(17(20)2)36-29(3,37-26)19-10-8-18(9-11-19)23-7-5-6-12-31-23/h5-7,12-14,18-19H,8-11,15H2,1-4H3,(H,32,34)(H,33,35)/t18?,19?,29-/m0/s1.

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

(2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-pyridin-2-ylcyclohexyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 554.11 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-pyridin-2-ylcyclohexyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 170420693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).