4-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one

C26H30N4O2S — CID 55328916

About 4-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one

4-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (PubChem CID 55328916) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 4-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one.

Molecular Properties

• Compound Name: 4-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
• PubChem CID: 55328916
• Molecular Formula: C26H30N4O2S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.21
• IUPAC Name: 4-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
• SMILES: Cc1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)sc2nc3n(c(=O)c12)CCCCC3
• InChI: InChI=1S/C26H30N4O2S/c1-19-22-24(27-21-12-6-3-7-14-30(21)25(22)31)33-23(19)26(32)29-17-15-28(16-18-29)13-8-11-20-9-4-2-5-10-20/h2,4-5,8-11H,3,6-7,12-18H2,1H3/b11-8+
• InChIKey: DUUGHRQBWJFHCV-DHZHZOJOSA-N
• XLogP: 3.96
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?

The IUPAC name of 4-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (CID 55328916) is 4-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one.

What is the SMILES notation for 4-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?

The canonical SMILES for 4-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is Cc1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)sc2nc3n(c(=O)c12)CCCCC3.

What is the InChIKey of 4-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?

The InChIKey is DUUGHRQBWJFHCV-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-19-22-24(27-21-12-6-3-7-14-30(21)25(22)31)33-23(19)26(32)29-17-15-28(16-18-29)13-8-11-20-9-4-2-5-10-20/h2,4-5,8-11H,3,6-7,12-18H2,1H3/b11-8+.

What are the key properties of 4-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?

4-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one has a molecular weight of 462.62 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 55328916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).