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

C28H34ClN3O6S — CID 166744081

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

7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(oxetan-3-ylcarbamoyl)cyclohexyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 166744081) has the molecular formula C28H34ClN3O6S and a molecular weight of 576.12 g/mol. Its IUPAC name is 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(oxetan-3-ylcarbamoyl)cyclohexyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(oxetan-3-ylcarbamoyl)cyclohexyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 166744081
• Molecular Formula: C28H34ClN3O6S
• Molecular Weight: 576.12 g/mol
• Exact Mass: 575.19
• IUPAC Name: 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(oxetan-3-ylcarbamoyl)cyclohexyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(C(=O)NC3COC3)CC1)O2
• InChI: InChI=1S/C28H34ClN3O6S/c1-14-9-22(39-4)20(27(35)31-14)11-30-26(34)19-10-21(29)24-23(15(19)2)37-28(3,38-24)17-7-5-16(6-8-17)25(33)32-18-12-36-13-18/h9-10,16-18H,5-8,11-13H2,1-4H3,(H,30,34)(H,31,35)(H,32,33)
• InChIKey: HJHDMDUYJZMEDQ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 118.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.12
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(oxetan-3-ylcarbamoyl)cyclohexyl]-1,3-benzodioxole-5-carboxamide (CID 166744081) is 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(oxetan-3-ylcarbamoyl)cyclohexyl]-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(oxetan-3-ylcarbamoyl)cyclohexyl]-1,3-benzodioxole-5-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(C(=O)NC3COC3)CC1)O2.

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

The InChIKey is HJHDMDUYJZMEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O6S/c1-14-9-22(39-4)20(27(35)31-14)11-30-26(34)19-10-21(29)24-23(15(19)2)37-28(3,38-24)17-7-5-16(6-8-17)25(33)32-18-12-36-13-18/h9-10,16-18H,5-8,11-13H2,1-4H3,(H,30,34)(H,31,35)(H,32,33).

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

7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(oxetan-3-ylcarbamoyl)cyclohexyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 576.12 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(oxetan-3-ylcarbamoyl)cyclohexyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 166744081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).