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

C28H35ClN2O5S — CID 166743924

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

7-chloro-2-[4-(cyclopropylmethoxy)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 166743924) has the molecular formula C28H35ClN2O5S and a molecular weight of 547.12 g/mol. Its IUPAC name is 7-chloro-2-[4-(cyclopropylmethoxy)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-2-[4-(cyclopropylmethoxy)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 166743924
• Molecular Formula: C28H35ClN2O5S
• Molecular Weight: 547.12 g/mol
• Exact Mass: 546.20
• IUPAC Name: 7-chloro-2-[4-(cyclopropylmethoxy)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(OCC3CC3)CC1)O2
• InChI: InChI=1S/C28H35ClN2O5S/c1-15-11-23(37-4)21(27(33)31-15)13-30-26(32)20-12-22(29)25-24(16(20)2)35-28(3,36-25)18-7-9-19(10-8-18)34-14-17-5-6-17/h11-12,17-19H,5-10,13-14H2,1-4H3,(H,30,32)(H,31,33)
• InChIKey: PYCMOIQWLNZRGY-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 89.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.12
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-chloro-2-[4-(cyclopropylmethoxy)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 166743924) is 7-chloro-2-[4-(cyclopropylmethoxy)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for 7-chloro-2-[4-(cyclopropylmethoxy)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(OCC3CC3)CC1)O2.

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

The InChIKey is PYCMOIQWLNZRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O5S/c1-15-11-23(37-4)21(27(33)31-15)13-30-26(32)20-12-22(29)25-24(16(20)2)35-28(3,36-25)18-7-9-19(10-8-18)34-14-17-5-6-17/h11-12,17-19H,5-10,13-14H2,1-4H3,(H,30,32)(H,31,33).

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

7-chloro-2-[4-(cyclopropylmethoxy)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 547.12 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[4-(cyclopropylmethoxy)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 166743924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).