8-(4-benzylpiperazin-1-yl)-4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C26H24N4S — CID 10502452

IUPAC8-(4-benzylpiperazin-1-yl)-4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1ccc(CN2CCN(c3nc4cc(-c5ccccc5)sc4n4cccc34)CC2)cc1
InChIInChI=1S/C26H24N4S/c1-3-8-20(9-4-1)19-28-14-16-29(17-15-28)25-23-12-7-13-30(23)26-22(27-25)18-24(31-26)21-10-5-2-6-11-21/h1-13,18H,14-17,19H2
InChIKeyXVBNTXFFWWXLMY-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.54
Rot. Bonds4

About 8-(4-benzylpiperazin-1-yl)-4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

8-(4-benzylpiperazin-1-yl)-4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 10502452) has the molecular formula C26H24N4S and a molecular weight of 424.57 g/mol. Its IUPAC name is 8-(4-benzylpiperazin-1-yl)-4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name8-(4-benzylpiperazin-1-yl)-4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID10502452
Molecular FormulaC26H24N4S
Molecular Weight424.57 g/mol
Exact Mass424.17
IUPAC Name8-(4-benzylpiperazin-1-yl)-4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1ccc(CN2CCN(c3nc4cc(-c5ccccc5)sc4n4cccc34)CC2)cc1
InChIInChI=1S/C26H24N4S/c1-3-8-20(9-4-1)19-28-14-16-29(17-15-28)25-23-12-7-13-30(23)26-22(27-25)18-24(31-26)21-10-5-2-6-11-21/h1-13,18H,14-17,19H2
InChIKeyXVBNTXFFWWXLMY-UHFFFAOYSA-N
XLogP5.54
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-(4-benzylpiperazin-1-yl)-4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-benzylpiperazin-1-yl)-4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 8-(4-benzylpiperazin-1-yl)-4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 10502452) is 8-(4-benzylpiperazin-1-yl)-4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 8-(4-benzylpiperazin-1-yl)-4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 8-(4-benzylpiperazin-1-yl)-4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is c1ccc(CN2CCN(c3nc4cc(-c5ccccc5)sc4n4cccc34)CC2)cc1.
What is the InChIKey of 8-(4-benzylpiperazin-1-yl)-4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is XVBNTXFFWWXLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4S/c1-3-8-20(9-4-1)19-28-14-16-29(17-15-28)25-23-12-7-13-30(23)26-22(27-25)18-24(31-26)21-10-5-2-6-11-21/h1-13,18H,14-17,19H2.
What are the key properties of 8-(4-benzylpiperazin-1-yl)-4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-(4-benzylpiperazin-1-yl)-4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 424.57 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-benzylpiperazin-1-yl)-4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 10502452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).