(4-fluorophenyl)-[4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazin-1-yl]methanone

C20H17FN4OS — CID 10547809

IUPAC(4-fluorophenyl)-[4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCN(c2nc3ccsc3n3cccc23)CC1
InChIInChI=1S/C20H17FN4OS/c21-15-5-3-14(4-6-15)19(26)24-11-9-23(10-12-24)18-17-2-1-8-25(17)20-16(22-18)7-13-27-20/h1-8,13H,9-12H2
InChIKeyUJBVSJAOMNPPER-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.65
Rot. Bonds2

About (4-fluorophenyl)-[4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazin-1-yl]methanone

(4-fluorophenyl)-[4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazin-1-yl]methanone (PubChem CID 10547809) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazin-1-yl]methanone
PubChem CID10547809
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name(4-fluorophenyl)-[4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCN(c2nc3ccsc3n3cccc23)CC1
InChIInChI=1S/C20H17FN4OS/c21-15-5-3-14(4-6-15)19(26)24-11-9-23(10-12-24)18-17-2-1-8-25(17)20-16(22-18)7-13-27-20/h1-8,13H,9-12H2
InChIKeyUJBVSJAOMNPPER-UHFFFAOYSA-N
XLogP3.65
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-fluorophenyl)-[4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-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 (4-fluorophenyl)-[4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazin-1-yl]methanone (CID 10547809) is (4-fluorophenyl)-[4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazin-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCN(c2nc3ccsc3n3cccc23)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazin-1-yl]methanone?
The InChIKey is UJBVSJAOMNPPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS/c21-15-5-3-14(4-6-15)19(26)24-11-9-23(10-12-24)18-17-2-1-8-25(17)20-16(22-18)7-13-27-20/h1-8,13H,9-12H2.
What are the key properties of (4-fluorophenyl)-[4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazin-1-yl]methanone?
(4-fluorophenyl)-[4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazin-1-yl]methanone has a molecular weight of 380.45 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 10547809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).