N-[3-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide

C25H33N5O2S — CID 53050113

About N-[3-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide

N-[3-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide (PubChem CID 53050113) has the molecular formula C25H33N5O2S and a molecular weight of 467.64 g/mol. Its IUPAC name is N-[3-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
• PubChem CID: 53050113
• Molecular Formula: C25H33N5O2S
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.24
• IUPAC Name: N-[3-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
• SMILES: Cc1cc(C)c2c(n1)SCCN2C(=O)Nc1cccc(C(=O)NCCN2CCCCCC2)c1
• InChI: InChI=1S/C25H33N5O2S/c1-18-16-19(2)27-24-22(18)30(14-15-33-24)25(32)28-21-9-7-8-20(17-21)23(31)26-10-13-29-11-5-3-4-6-12-29/h7-9,16-17H,3-6,10-15H2,1-2H3,(H,26,31)(H,28,32)
• InChIKey: YIBMFGSUGBRQNH-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.64
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?

The IUPAC name of N-[3-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide (CID 53050113) is N-[3-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide.

What is the SMILES notation for N-[3-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?

The canonical SMILES for N-[3-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide is Cc1cc(C)c2c(n1)SCCN2C(=O)Nc1cccc(C(=O)NCCN2CCCCCC2)c1.

What is the InChIKey of N-[3-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?

The InChIKey is YIBMFGSUGBRQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2S/c1-18-16-19(2)27-24-22(18)30(14-15-33-24)25(32)28-21-9-7-8-20(17-21)23(31)26-10-13-29-11-5-3-4-6-12-29/h7-9,16-17H,3-6,10-15H2,1-2H3,(H,26,31)(H,28,32).

What are the key properties of N-[3-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?

N-[3-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide has a molecular weight of 467.64 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide is sourced from PubChem (CID 53050113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).