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

C27H30N4O3S — CID 53050121

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

N-[3-[2-(4-ethoxyphenyl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide (PubChem CID 53050121) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-[3-[2-(4-ethoxyphenyl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(4-ethoxyphenyl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
• PubChem CID: 53050121
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: N-[3-[2-(4-ethoxyphenyl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
• SMILES: CCOc1ccc(CCNC(=O)c2cccc(NC(=O)N3CCSc4nc(C)cc(C)c43)c2)cc1
• InChI: InChI=1S/C27H30N4O3S/c1-4-34-23-10-8-20(9-11-23)12-13-28-25(32)21-6-5-7-22(17-21)30-27(33)31-14-15-35-26-24(31)18(2)16-19(3)29-26/h5-11,16-17H,4,12-15H2,1-3H3,(H,28,32)(H,30,33)
• InChIKey: DBBNEBAIJLEOBJ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-(4-ethoxyphenyl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide (CID 53050121) is N-[3-[2-(4-ethoxyphenyl)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-(4-ethoxyphenyl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?

The canonical SMILES for N-[3-[2-(4-ethoxyphenyl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide is CCOc1ccc(CCNC(=O)c2cccc(NC(=O)N3CCSc4nc(C)cc(C)c43)c2)cc1.

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

The InChIKey is DBBNEBAIJLEOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-4-34-23-10-8-20(9-11-23)12-13-28-25(32)21-6-5-7-22(17-21)30-27(33)31-14-15-35-26-24(31)18(2)16-19(3)29-26/h5-11,16-17H,4,12-15H2,1-3H3,(H,28,32)(H,30,33).

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

N-[3-[2-(4-ethoxyphenyl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide has a molecular weight of 490.63 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(4-ethoxyphenyl)ethylcarbamoyl]phenyl]-6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide is sourced from PubChem (CID 53050121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).