4-(4-fluorophenyl)-N-(2-phenylethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide

C22H20FN5OS — CID 53080010

IUPAC4-(4-fluorophenyl)-N-(2-phenylethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCc2c(sc3nc(-c4ccc(F)cc4)nn23)C1
InChIInChI=1S/C22H20FN5OS/c23-17-8-6-16(7-9-17)20-25-22-28(26-20)18-11-13-27(14-19(18)30-22)21(29)24-12-10-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,24,29)
InChIKeyNNEXREJTGUZCKG-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.91
Rot. Bonds4

About 4-(4-fluorophenyl)-N-(2-phenylethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide

4-(4-fluorophenyl)-N-(2-phenylethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide (PubChem CID 53080010) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-(2-phenylethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-(2-phenylethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
PubChem CID53080010
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name4-(4-fluorophenyl)-N-(2-phenylethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCc2c(sc3nc(-c4ccc(F)cc4)nn23)C1
InChIInChI=1S/C22H20FN5OS/c23-17-8-6-16(7-9-17)20-25-22-28(26-20)18-11-13-27(14-19(18)30-22)21(29)24-12-10-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,24,29)
InChIKeyNNEXREJTGUZCKG-UHFFFAOYSA-N
XLogP3.91
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-fluorophenyl)-N-(2-phenylethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide 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-(4-fluorophenyl)-N-(2-phenylethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-N-(2-phenylethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide (CID 53080010) is 4-(4-fluorophenyl)-N-(2-phenylethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-(2-phenylethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-(2-phenylethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide is O=C(NCCc1ccccc1)N1CCc2c(sc3nc(-c4ccc(F)cc4)nn23)C1.
What is the InChIKey of 4-(4-fluorophenyl)-N-(2-phenylethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
The InChIKey is NNEXREJTGUZCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c23-17-8-6-16(7-9-17)20-25-22-28(26-20)18-11-13-27(14-19(18)30-22)21(29)24-12-10-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,24,29).
What are the key properties of 4-(4-fluorophenyl)-N-(2-phenylethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
4-(4-fluorophenyl)-N-(2-phenylethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-(2-phenylethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide is sourced from PubChem (CID 53080010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).