4-methyl-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

C25H28N4O3S — CID 112794959

About 4-methyl-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

4-methyl-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 112794959) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 4-methyl-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 112794959
• Molecular Formula: C25H28N4O3S
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.19
• IUPAC Name: 4-methyl-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccccc2C(=O)N2CCCCC2)sc2nc3n(c(=O)c12)CCCCC3
• InChI: InChI=1S/C25H28N4O3S/c1-16-20-23(27-19-12-4-2-9-15-29(19)25(20)32)33-21(16)22(30)26-18-11-6-5-10-17(18)24(31)28-13-7-3-8-14-28/h5-6,10-11H,2-4,7-9,12-15H2,1H3,(H,26,30)
• InChIKey: CQHHPHSCYLRQGW-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of 4-methyl-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 112794959) is 4-methyl-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for 4-methyl-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for 4-methyl-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)Nc2ccccc2C(=O)N2CCCCC2)sc2nc3n(c(=O)c12)CCCCC3.

What is the InChIKey of 4-methyl-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is CQHHPHSCYLRQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-16-20-23(27-19-12-4-2-9-15-29(19)25(20)32)33-21(16)22(30)26-18-11-6-5-10-17(18)24(31)28-13-7-3-8-14-28/h5-6,10-11H,2-4,7-9,12-15H2,1H3,(H,26,30).

What are the key properties of 4-methyl-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

4-methyl-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 112794959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).