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

C24H28N4O2S — CID 26953439

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

4-methyl-2-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 26953439) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 4-methyl-2-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-2-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 26953439
• Molecular Formula: C24H28N4O2S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.19
• IUPAC Name: 4-methyl-2-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)NCc2ccc(CN3CCCCC3)cc2)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C24H28N4O2S/c1-16-20-23(26-19-6-5-13-28(19)24(20)30)31-21(16)22(29)25-14-17-7-9-18(10-8-17)15-27-11-3-2-4-12-27/h7-10H,2-6,11-15H2,1H3,(H,25,29)
• InChIKey: WVBGBPBOIHNEAG-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-methyl-2-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 26953439) is 4-methyl-2-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

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

The canonical SMILES for 4-methyl-2-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)NCc2ccc(CN3CCCCC3)cc2)sc2nc3n(c(=O)c12)CCC3.

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

The InChIKey is WVBGBPBOIHNEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-16-20-23(26-19-6-5-13-28(19)24(20)30)31-21(16)22(29)25-14-17-7-9-18(10-8-17)15-27-11-3-2-4-12-27/h7-10H,2-6,11-15H2,1H3,(H,25,29).

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

4-methyl-2-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 3.63, 5 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-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 26953439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).