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

C27H34ClN3O5S — CID 170063421

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

5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 170063421) has the molecular formula C27H34ClN3O5S and a molecular weight of 548.11 g/mol. Its IUPAC name is 5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
• PubChem CID: 170063421
• Molecular Formula: C27H34ClN3O5S
• Molecular Weight: 548.11 g/mol
• Exact Mass: 547.19
• IUPAC Name: 5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C1CCN(CC3COC3)CC1)CO2
• InChI: InChI=1S/C27H34ClN3O5S/c1-15-8-23(37-3)20(27(33)30-15)10-29-26(32)19-9-21(28)25-24(16(19)2)36-22(14-35-25)18-4-6-31(7-5-18)11-17-12-34-13-17/h8-9,17-18,22H,4-7,10-14H2,1-3H3,(H,29,32)(H,30,33)
• InChIKey: LRZGNKHMULQTAF-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.11
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 170063421) is 5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

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

The canonical SMILES for 5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C1CCN(CC3COC3)CC1)CO2.

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

The InChIKey is LRZGNKHMULQTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O5S/c1-15-8-23(37-3)20(27(33)30-15)10-29-26(32)19-9-21(28)25-24(16(19)2)36-22(14-35-25)18-4-6-31(7-5-18)11-17-12-34-13-17/h8-9,17-18,22H,4-7,10-14H2,1-3H3,(H,29,32)(H,30,33).

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

5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 548.11 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 170063421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).