8-chloro-2-[4-(dimethylamino)cyclohexyl]-2,5-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4H-1,3-benzodioxine-6-carboxamide

C27H36ClN3O4S — CID 170063331

About 8-chloro-2-[4-(dimethylamino)cyclohexyl]-2,5-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4H-1,3-benzodioxine-6-carboxamide

8-chloro-2-[4-(dimethylamino)cyclohexyl]-2,5-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4H-1,3-benzodioxine-6-carboxamide (PubChem CID 170063331) has the molecular formula C27H36ClN3O4S and a molecular weight of 534.12 g/mol. Its IUPAC name is 8-chloro-2-[4-(dimethylamino)cyclohexyl]-2,5-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4H-1,3-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: 8-chloro-2-[4-(dimethylamino)cyclohexyl]-2,5-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4H-1,3-benzodioxine-6-carboxamide
• PubChem CID: 170063331
• Molecular Formula: C27H36ClN3O4S
• Molecular Weight: 534.12 g/mol
• Exact Mass: 533.21
• IUPAC Name: 8-chloro-2-[4-(dimethylamino)cyclohexyl]-2,5-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4H-1,3-benzodioxine-6-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)COC(C)(C1CCC(N(C)C)CC1)O2
• InChI: InChI=1S/C27H36ClN3O4S/c1-15-11-23(36-6)20(26(33)30-15)13-29-25(32)19-12-22(28)24-21(16(19)2)14-34-27(3,35-24)17-7-9-18(10-8-17)31(4)5/h11-12,17-18H,7-10,13-14H2,1-6H3,(H,29,32)(H,30,33)
• InChIKey: OMRPDOQASZAZNL-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.12
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[4-(dimethylamino)cyclohexyl]-2,5-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4H-1,3-benzodioxine-6-carboxamide?

The IUPAC name of 8-chloro-2-[4-(dimethylamino)cyclohexyl]-2,5-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4H-1,3-benzodioxine-6-carboxamide (CID 170063331) is 8-chloro-2-[4-(dimethylamino)cyclohexyl]-2,5-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4H-1,3-benzodioxine-6-carboxamide.

What is the SMILES notation for 8-chloro-2-[4-(dimethylamino)cyclohexyl]-2,5-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4H-1,3-benzodioxine-6-carboxamide?

The canonical SMILES for 8-chloro-2-[4-(dimethylamino)cyclohexyl]-2,5-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4H-1,3-benzodioxine-6-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)COC(C)(C1CCC(N(C)C)CC1)O2.

What is the InChIKey of 8-chloro-2-[4-(dimethylamino)cyclohexyl]-2,5-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4H-1,3-benzodioxine-6-carboxamide?

The InChIKey is OMRPDOQASZAZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O4S/c1-15-11-23(36-6)20(26(33)30-15)13-29-25(32)19-12-22(28)24-21(16(19)2)14-34-27(3,35-24)17-7-9-18(10-8-17)31(4)5/h11-12,17-18H,7-10,13-14H2,1-6H3,(H,29,32)(H,30,33).

What are the key properties of 8-chloro-2-[4-(dimethylamino)cyclohexyl]-2,5-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4H-1,3-benzodioxine-6-carboxamide?

8-chloro-2-[4-(dimethylamino)cyclohexyl]-2,5-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4H-1,3-benzodioxine-6-carboxamide has a molecular weight of 534.12 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-[4-(dimethylamino)cyclohexyl]-2,5-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4H-1,3-benzodioxine-6-carboxamide is sourced from PubChem (CID 170063331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).