8-(4-methylpiperazin-1-yl)-4-phenyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C20H20N4S — CID 10665419

IUPAC8-(4-methylpiperazin-1-yl)-4-phenyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCN1CCN(c2nc3sc(-c4ccccc4)cc3n3cccc23)CC1
InChIInChI=1S/C20H20N4S/c1-22-10-12-23(13-11-22)19-16-8-5-9-24(16)17-14-18(25-20(17)21-19)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3
InChIKeyDRJDHULKURBTLQ-UHFFFAOYSA-N
MW348.48 g/mol
LogP3.97
Rot. Bonds2

About 8-(4-methylpiperazin-1-yl)-4-phenyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

8-(4-methylpiperazin-1-yl)-4-phenyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 10665419) has the molecular formula C20H20N4S and a molecular weight of 348.48 g/mol. Its IUPAC name is 8-(4-methylpiperazin-1-yl)-4-phenyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name8-(4-methylpiperazin-1-yl)-4-phenyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID10665419
Molecular FormulaC20H20N4S
Molecular Weight348.48 g/mol
Exact Mass348.14
IUPAC Name8-(4-methylpiperazin-1-yl)-4-phenyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCN1CCN(c2nc3sc(-c4ccccc4)cc3n3cccc23)CC1
InChIInChI=1S/C20H20N4S/c1-22-10-12-23(13-11-22)19-16-8-5-9-24(16)17-14-18(25-20(17)21-19)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3
InChIKeyDRJDHULKURBTLQ-UHFFFAOYSA-N
XLogP3.97
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylpiperazin-1-yl)-4-phenyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 8-(4-methylpiperazin-1-yl)-4-phenyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 10665419) is 8-(4-methylpiperazin-1-yl)-4-phenyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 8-(4-methylpiperazin-1-yl)-4-phenyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 8-(4-methylpiperazin-1-yl)-4-phenyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CN1CCN(c2nc3sc(-c4ccccc4)cc3n3cccc23)CC1.
What is the InChIKey of 8-(4-methylpiperazin-1-yl)-4-phenyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is DRJDHULKURBTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S/c1-22-10-12-23(13-11-22)19-16-8-5-9-24(16)17-14-18(25-20(17)21-19)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3.
What are the key properties of 8-(4-methylpiperazin-1-yl)-4-phenyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
8-(4-methylpiperazin-1-yl)-4-phenyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 348.48 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylpiperazin-1-yl)-4-phenyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 10665419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).