4-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C24H27N3O2S — CID 33309831

About 4-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

4-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 33309831) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 4-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

• Compound Name: 4-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
• PubChem CID: 33309831
• Molecular Formula: C24H27N3O2S
• Molecular Weight: 421.57 g/mol
• Exact Mass: 421.18
• IUPAC Name: 4-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
• SMILES: Cc1c(C(=O)N2CCC(CCc3ccccc3)CC2)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C24H27N3O2S/c1-16-20-22(25-19-8-5-13-27(19)23(20)28)30-21(16)24(29)26-14-11-18(12-15-26)10-9-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-15H2,1H3
• InChIKey: OVKKVTZPGYYFGX-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.57
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The IUPAC name of 4-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 33309831) is 4-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

What is the SMILES notation for 4-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The canonical SMILES for 4-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is Cc1c(C(=O)N2CCC(CCc3ccccc3)CC2)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of 4-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The InChIKey is OVKKVTZPGYYFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-16-20-22(25-19-8-5-13-27(19)23(20)28)30-21(16)24(29)26-14-11-18(12-15-26)10-9-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-15H2,1H3.

What are the key properties of 4-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

4-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 421.57 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 33309831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).