phenyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone

C20H20N4OS — CID 1076192

IUPACphenyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C20H20N4OS/c25-20(14-5-2-1-3-6-14)24-11-9-23(10-12-24)18-17-15-7-4-8-16(15)26-19(17)22-13-21-18/h1-3,5-6,13H,4,7-12H2
InChIKeyHVCCXDVWEZCGBE-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.14
Rot. Bonds2

About phenyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone

phenyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone (PubChem CID 1076192) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is phenyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone
PubChem CID1076192
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Namephenyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C20H20N4OS/c25-20(14-5-2-1-3-6-14)24-11-9-23(10-12-24)18-17-15-7-4-8-16(15)26-19(17)22-13-21-18/h1-3,5-6,13H,4,7-12H2
InChIKeyHVCCXDVWEZCGBE-UHFFFAOYSA-N
XLogP3.14
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze phenyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone?
The IUPAC name of phenyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone (CID 1076192) is phenyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone.
What is the SMILES notation for phenyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone?
The canonical SMILES for phenyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone is O=C(c1ccccc1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1.
What is the InChIKey of phenyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone?
The InChIKey is HVCCXDVWEZCGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c25-20(14-5-2-1-3-6-14)24-11-9-23(10-12-24)18-17-15-7-4-8-16(15)26-19(17)22-13-21-18/h1-3,5-6,13H,4,7-12H2.
What are the key properties of phenyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone?
phenyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone has a molecular weight of 364.47 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 1076192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).