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

C28H35Cl2N3O5S — CID 166743736

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

(2S)-6,7-dichloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 166743736) has the molecular formula C28H35Cl2N3O5S and a molecular weight of 596.58 g/mol. Its IUPAC name is (2S)-6,7-dichloro-2-[4-(3-methoxyazetidin-1-yl)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: (2S)-6,7-dichloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 166743736
• Molecular Formula: C28H35Cl2N3O5S
• Molecular Weight: 596.58 g/mol
• Exact Mass: 595.17
• IUPAC Name: (2S)-6,7-dichloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: COC1CN(C2CCC([C@@]3(C)Oc4c(C)c(C(=O)NCc5c(SC)cc(C)[nH]c5=O)c(Cl)c(Cl)c4O3)CC2)C1
• InChI: InChI=1S/C28H35Cl2N3O5S/c1-14-10-20(39-5)19(26(34)32-14)11-31-27(35)21-15(2)24-25(23(30)22(21)29)38-28(3,37-24)16-6-8-17(9-7-16)33-12-18(13-33)36-4/h10,16-18H,6-9,11-13H2,1-5H3,(H,31,35)(H,32,34)/t16?,17?,28-/m0/s1
• InChIKey: JRLDVKCWYNYOTF-XKBNSXAMSA-N
• XLogP: 5.33
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-6,7-dichloro-2-[4-(3-methoxyazetidin-1-yl)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 (2S)-6,7-dichloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 166743736) is (2S)-6,7-dichloro-2-[4-(3-methoxyazetidin-1-yl)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 (2S)-6,7-dichloro-2-[4-(3-methoxyazetidin-1-yl)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 (2S)-6,7-dichloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is COC1CN(C2CCC([C@@]3(C)Oc4c(C)c(C(=O)NCc5c(SC)cc(C)[nH]c5=O)c(Cl)c(Cl)c4O3)CC2)C1.

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

The InChIKey is JRLDVKCWYNYOTF-XKBNSXAMSA-N. The full InChI is InChI=1S/C28H35Cl2N3O5S/c1-14-10-20(39-5)19(26(34)32-14)11-31-27(35)21-15(2)24-25(23(30)22(21)29)38-28(3,37-24)16-6-8-17(9-7-16)33-12-18(13-33)36-4/h10,16-18H,6-9,11-13H2,1-5H3,(H,31,35)(H,32,34)/t16?,17?,28-/m0/s1.

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

(2S)-6,7-dichloro-2-[4-(3-methoxyazetidin-1-yl)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 596.58 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6,7-dichloro-2-[4-(3-methoxyazetidin-1-yl)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 166743736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).