3-fluoro-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide

C21H21FN4OS — CID 46053703

IUPAC3-fluoro-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3cccs3)CC2)nc1)c1cccc(F)c1
InChIInChI=1S/C21H21FN4OS/c22-17-4-1-3-16(13-17)21(27)24-18-6-7-20(23-14-18)26-10-8-25(9-11-26)15-19-5-2-12-28-19/h1-7,12-14H,8-11,15H2,(H,24,27)
InChIKeyREKNXOPBYJLXFH-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.86
Rot. Bonds5

About 3-fluoro-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide

3-fluoro-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide (PubChem CID 46053703) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-fluoro-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide
PubChem CID46053703
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name3-fluoro-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3cccs3)CC2)nc1)c1cccc(F)c1
InChIInChI=1S/C21H21FN4OS/c22-17-4-1-3-16(13-17)21(27)24-18-6-7-20(23-14-18)26-10-8-25(9-11-26)15-19-5-2-12-28-19/h1-7,12-14H,8-11,15H2,(H,24,27)
InChIKeyREKNXOPBYJLXFH-UHFFFAOYSA-N
XLogP3.86
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide 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 3-fluoro-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 3-fluoro-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide (CID 46053703) is 3-fluoro-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-fluoro-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide is O=C(Nc1ccc(N2CCN(Cc3cccs3)CC2)nc1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide?
The InChIKey is REKNXOPBYJLXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c22-17-4-1-3-16(13-17)21(27)24-18-6-7-20(23-14-18)26-10-8-25(9-11-26)15-19-5-2-12-28-19/h1-7,12-14H,8-11,15H2,(H,24,27).
What are the key properties of 3-fluoro-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide?
3-fluoro-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 396.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 46053703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).