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

C28H36ClN3O4S — CID 156852123

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

7-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (PubChem CID 156852123) has the molecular formula C28H36ClN3O4S and a molecular weight of 548.15 g/mol. Its IUPAC name is 7-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 156852123
• Molecular Formula: C28H36ClN3O4S
• Molecular Weight: 548.15 g/mol
• Exact Mass: 547.22
• IUPAC Name: 7-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
• SMILES: [2H]C([2H])(NC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCN(CC3CCC3)CC1)O2)c1c(SC)cc(C)[nH]c1=O
• InChI: InChI=1S/C28H36ClN3O4S/c1-16-12-23(37-4)21(27(34)31-16)14-30-26(33)20-13-22(29)25-24(17(20)2)35-28(3,36-25)19-8-10-32(11-9-19)15-18-6-5-7-18/h12-13,18-19H,5-11,14-15H2,1-4H3,(H,30,33)(H,31,34)/i14D2
• InChIKey: SQSLZKUPQGLEIT-FNHLFAINSA-N
• XLogP: 5.30
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.15
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (CID 156852123) is 7-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for 7-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is [2H]C([2H])(NC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCN(CC3CCC3)CC1)O2)c1c(SC)cc(C)[nH]c1=O.

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

The InChIKey is SQSLZKUPQGLEIT-FNHLFAINSA-N. The full InChI is InChI=1S/C28H36ClN3O4S/c1-16-12-23(37-4)21(27(34)31-16)14-30-26(33)20-13-22(29)25-24(17(20)2)35-28(3,36-25)19-8-10-32(11-9-19)15-18-6-5-7-18/h12-13,18-19H,5-11,14-15H2,1-4H3,(H,30,33)(H,31,34)/i14D2.

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

7-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 548.15 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 156852123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).