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

C23H25FN6O2S — CID 2954595

IUPAC2-fluoro-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H25FN6O2S/c1-28-20(15-25-22(32)18-9-5-6-10-19(18)24)26-27-23(28)33-16-21(31)30-13-11-29(12-14-30)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,25,32)
InChIKeyCXMWMLCJXCBDNP-UHFFFAOYSA-N
MW468.56 g/mol
LogP2.33
Rot. Bonds7

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

2-fluoro-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 2954595) has the molecular formula C23H25FN6O2S and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-fluoro-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID2954595
Molecular FormulaC23H25FN6O2S
Molecular Weight468.56 g/mol
Exact Mass468.17
IUPAC Name2-fluoro-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H25FN6O2S/c1-28-20(15-25-22(32)18-9-5-6-10-19(18)24)26-27-23(28)33-16-21(31)30-13-11-29(12-14-30)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,25,32)
InChIKeyCXMWMLCJXCBDNP-UHFFFAOYSA-N
XLogP2.33
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 2954595) is 2-fluoro-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-fluoro-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is CXMWMLCJXCBDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2S/c1-28-20(15-25-22(32)18-9-5-6-10-19(18)24)26-27-23(28)33-16-21(31)30-13-11-29(12-14-30)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,25,32).
What are the key properties of 2-fluoro-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
2-fluoro-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 468.56 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 2954595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).