4-methyl-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

C23H27N5O2S — CID 55602245

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

4-methyl-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 55602245) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 4-methyl-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-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-[2-(4-phenylpiperazin-1-yl)ethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 55602245
• Molecular Formula: C23H27N5O2S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.19
• IUPAC Name: 4-methyl-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C23H27N5O2S/c1-16-19-22(25-18-8-5-10-28(18)23(19)30)31-20(16)21(29)24-9-11-26-12-14-27(15-13-26)17-6-3-2-4-7-17/h2-4,6-7H,5,8-15H2,1H3,(H,24,29)
• InChIKey: WFVHXOARLCCDMH-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-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-[2-(4-phenylpiperazin-1-yl)ethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 55602245) is 4-methyl-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-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-[2-(4-phenylpiperazin-1-yl)ethyl]-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-[2-(4-phenylpiperazin-1-yl)ethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)sc2nc3n(c(=O)c12)CCC3.

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

The InChIKey is WFVHXOARLCCDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-16-19-22(25-18-8-5-10-28(18)23(19)30)31-20(16)21(29)24-9-11-26-12-14-27(15-13-26)17-6-3-2-4-7-17/h2-4,6-7H,5,8-15H2,1H3,(H,24,29).

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

4-methyl-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 55602245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).