2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C24H27FN6O2S — CID 2977048

IUPAC2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C
InChIInChI=1S/C24H27FN6O2S/c1-17(26-23(33)19-10-6-7-11-20(19)25)22-27-28-24(29(22)2)34-16-21(32)31-14-12-30(13-15-31)18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3,(H,26,33)
InChIKeySAIGNUVLIRLITI-UHFFFAOYSA-N
MW482.59 g/mol
LogP2.89
Rot. Bonds7

About 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 2977048) has the molecular formula C24H27FN6O2S and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID2977048
Molecular FormulaC24H27FN6O2S
Molecular Weight482.59 g/mol
Exact Mass482.19
IUPAC Name2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C
InChIInChI=1S/C24H27FN6O2S/c1-17(26-23(33)19-10-6-7-11-20(19)25)22-27-28-24(29(22)2)34-16-21(32)31-14-12-30(13-15-31)18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3,(H,26,33)
InChIKeySAIGNUVLIRLITI-UHFFFAOYSA-N
XLogP2.89
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]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 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 2977048) is 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is CC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C.
What is the InChIKey of 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is SAIGNUVLIRLITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2S/c1-17(26-23(33)19-10-6-7-11-20(19)25)22-27-28-24(29(22)2)34-16-21(32)31-14-12-30(13-15-31)18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3,(H,26,33).
What are the key properties of 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 482.59 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 2977048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).