5-chloro-2,8-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(oxetan-3-ylamino)methyl]cyclohexyl]-3H-1,4-benzodioxine-7-carboxamide

C29H38ClN3O5S — CID 166743796

About 5-chloro-2,8-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(oxetan-3-ylamino)methyl]cyclohexyl]-3H-1,4-benzodioxine-7-carboxamide

5-chloro-2,8-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(oxetan-3-ylamino)methyl]cyclohexyl]-3H-1,4-benzodioxine-7-carboxamide (PubChem CID 166743796) has the molecular formula C29H38ClN3O5S and a molecular weight of 576.16 g/mol. Its IUPAC name is 5-chloro-2,8-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(oxetan-3-ylamino)methyl]cyclohexyl]-3H-1,4-benzodioxine-7-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2,8-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(oxetan-3-ylamino)methyl]cyclohexyl]-3H-1,4-benzodioxine-7-carboxamide
• PubChem CID: 166743796
• Molecular Formula: C29H38ClN3O5S
• Molecular Weight: 576.16 g/mol
• Exact Mass: 575.22
• IUPAC Name: 5-chloro-2,8-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(oxetan-3-ylamino)methyl]cyclohexyl]-3H-1,4-benzodioxine-7-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(CNC3COC3)CC1)CO2
• InChI: InChI=1S/C29H38ClN3O5S/c1-16-9-24(39-4)22(28(35)33-16)12-32-27(34)21-10-23(30)26-25(17(21)2)38-29(3,15-37-26)19-7-5-18(6-8-19)11-31-20-13-36-14-20/h9-10,18-20,31H,5-8,11-15H2,1-4H3,(H,32,34)(H,33,35)
• InChIKey: FCFGLAUTKLFPOK-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 101.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.16
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,8-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(oxetan-3-ylamino)methyl]cyclohexyl]-3H-1,4-benzodioxine-7-carboxamide?

The IUPAC name of 5-chloro-2,8-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(oxetan-3-ylamino)methyl]cyclohexyl]-3H-1,4-benzodioxine-7-carboxamide (CID 166743796) is 5-chloro-2,8-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(oxetan-3-ylamino)methyl]cyclohexyl]-3H-1,4-benzodioxine-7-carboxamide.

What is the SMILES notation for 5-chloro-2,8-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(oxetan-3-ylamino)methyl]cyclohexyl]-3H-1,4-benzodioxine-7-carboxamide?

The canonical SMILES for 5-chloro-2,8-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(oxetan-3-ylamino)methyl]cyclohexyl]-3H-1,4-benzodioxine-7-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(CNC3COC3)CC1)CO2.

What is the InChIKey of 5-chloro-2,8-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(oxetan-3-ylamino)methyl]cyclohexyl]-3H-1,4-benzodioxine-7-carboxamide?

The InChIKey is FCFGLAUTKLFPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN3O5S/c1-16-9-24(39-4)22(28(35)33-16)12-32-27(34)21-10-23(30)26-25(17(21)2)38-29(3,15-37-26)19-7-5-18(6-8-19)11-31-20-13-36-14-20/h9-10,18-20,31H,5-8,11-15H2,1-4H3,(H,32,34)(H,33,35).

What are the key properties of 5-chloro-2,8-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(oxetan-3-ylamino)methyl]cyclohexyl]-3H-1,4-benzodioxine-7-carboxamide?

5-chloro-2,8-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(oxetan-3-ylamino)methyl]cyclohexyl]-3H-1,4-benzodioxine-7-carboxamide has a molecular weight of 576.16 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2,8-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(oxetan-3-ylamino)methyl]cyclohexyl]-3H-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 166743796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).