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

C35H45N5O4S2 — CID 168986192

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

2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-thiomorpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 168986192) has the molecular formula C35H45N5O4S2 and a molecular weight of 663.91 g/mol. Its IUPAC name is 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-thiomorpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-thiomorpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide
• PubChem CID: 168986192
• Molecular Formula: C35H45N5O4S2
• Molecular Weight: 663.91 g/mol
• Exact Mass: 663.29
• IUPAC Name: 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-thiomorpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCSCC3)nc2)c2c(c1C)OC(C)(C1CCC(N(C)C)CC1)O2
• InChI: InChI=1S/C35H45N5O4S2/c1-21-17-29(45-6)28(34(42)38-21)20-37-33(41)26-18-27(23-7-12-30(36-19-23)40-13-15-46-16-14-40)32-31(22(26)2)43-35(3,44-32)24-8-10-25(11-9-24)39(4)5/h7,12,17-19,24-25H,8-11,13-16,20H2,1-6H3,(H,37,41)(H,38,42)
• InChIKey: UIEDIQMSUSSTOS-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 99.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.91
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-thiomorpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide (CID 168986192) is 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-thiomorpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-thiomorpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCSCC3)nc2)c2c(c1C)OC(C)(C1CCC(N(C)C)CC1)O2.

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

The InChIKey is UIEDIQMSUSSTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O4S2/c1-21-17-29(45-6)28(34(42)38-21)20-37-33(41)26-18-27(23-7-12-30(36-19-23)40-13-15-46-16-14-40)32-31(22(26)2)43-35(3,44-32)24-8-10-25(11-9-24)39(4)5/h7,12,17-19,24-25H,8-11,13-16,20H2,1-6H3,(H,37,41)(H,38,42).

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

2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-thiomorpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 663.91 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-thiomorpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 168986192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).