4-[5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile

C21H19F2N5S — CID 71186399

IUPAC4-[5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2nsc(N3CCN(CCc4ccc(F)c(F)c4)CC3)n2)cc1
InChIInChI=1S/C21H19F2N5S/c22-18-6-3-15(13-19(18)23)7-8-27-9-11-28(12-10-27)21-25-20(26-29-21)17-4-1-16(14-24)2-5-17/h1-6,13H,7-12H2
InChIKeyLNHLLRPXBGLNGR-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.72
Rot. Bonds5

About 4-[5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile

4-[5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile (PubChem CID 71186399) has the molecular formula C21H19F2N5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile
PubChem CID71186399
Molecular FormulaC21H19F2N5S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name4-[5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2nsc(N3CCN(CCc4ccc(F)c(F)c4)CC3)n2)cc1
InChIInChI=1S/C21H19F2N5S/c22-18-6-3-15(13-19(18)23)7-8-27-9-11-28(12-10-27)21-25-20(26-29-21)17-4-1-16(14-24)2-5-17/h1-6,13H,7-12H2
InChIKeyLNHLLRPXBGLNGR-UHFFFAOYSA-N
XLogP3.72
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile (CID 71186399) is 4-[5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile is N#Cc1ccc(-c2nsc(N3CCN(CCc4ccc(F)c(F)c4)CC3)n2)cc1.
What is the InChIKey of 4-[5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile?
The InChIKey is LNHLLRPXBGLNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5S/c22-18-6-3-15(13-19(18)23)7-8-27-9-11-28(12-10-27)21-25-20(26-29-21)17-4-1-16(14-24)2-5-17/h1-6,13H,7-12H2.
What are the key properties of 4-[5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile?
4-[5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile has a molecular weight of 411.48 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile is sourced from PubChem (CID 71186399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).