N-(5-carbamoyl-2-piperidin-1-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

C23H25N5O3S — CID 24675912

About N-(5-carbamoyl-2-piperidin-1-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

N-(5-carbamoyl-2-piperidin-1-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 24675912) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-(5-carbamoyl-2-piperidin-1-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-(5-carbamoyl-2-piperidin-1-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 24675912
• Molecular Formula: C23H25N5O3S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.17
• IUPAC Name: N-(5-carbamoyl-2-piperidin-1-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C23H25N5O3S/c1-13-18-22(26-17-6-5-11-28(17)23(18)31)32-19(13)21(30)25-15-12-14(20(24)29)7-8-16(15)27-9-3-2-4-10-27/h7-8,12H,2-6,9-11H2,1H3,(H2,24,29)(H,25,30)
• InChIKey: NMFLTERWARZFOP-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 110.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-piperidin-1-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of N-(5-carbamoyl-2-piperidin-1-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 24675912) is N-(5-carbamoyl-2-piperidin-1-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for N-(5-carbamoyl-2-piperidin-1-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for N-(5-carbamoyl-2-piperidin-1-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of N-(5-carbamoyl-2-piperidin-1-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is NMFLTERWARZFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-13-18-22(26-17-6-5-11-28(17)23(18)31)32-19(13)21(30)25-15-12-14(20(24)29)7-8-16(15)27-9-3-2-4-10-27/h7-8,12H,2-6,9-11H2,1H3,(H2,24,29)(H,25,30).

What are the key properties of N-(5-carbamoyl-2-piperidin-1-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

N-(5-carbamoyl-2-piperidin-1-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-carbamoyl-2-piperidin-1-ylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 24675912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).