3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile

C16H13F2N3OS — CID 51101924

IUPAC3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1cc(F)c(N2CCN(C(=O)c3cccs3)CC2)c(F)c1
InChIInChI=1S/C16H13F2N3OS/c17-12-8-11(10-19)9-13(18)15(12)20-3-5-21(6-4-20)16(22)14-2-1-7-23-14/h1-2,7-9H,3-6H2
InChIKeyVLHMLJCDCQZXRZ-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.86
Rot. Bonds2

About 3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile

3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile (PubChem CID 51101924) has the molecular formula C16H13F2N3OS and a molecular weight of 333.36 g/mol. Its IUPAC name is 3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile
PubChem CID51101924
Molecular FormulaC16H13F2N3OS
Molecular Weight333.36 g/mol
Exact Mass333.07
IUPAC Name3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1cc(F)c(N2CCN(C(=O)c3cccs3)CC2)c(F)c1
InChIInChI=1S/C16H13F2N3OS/c17-12-8-11(10-19)9-13(18)15(12)20-3-5-21(6-4-20)16(22)14-2-1-7-23-14/h1-2,7-9H,3-6H2
InChIKeyVLHMLJCDCQZXRZ-UHFFFAOYSA-N
XLogP2.86
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,6-difluorophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 113081223
[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 133370657
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 113076911
[4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 133372675
4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile
CID 9117678
ethyl 4-(4-cyano-2,6-difluorophenyl)piperazine-1-carboxylate
CID 60602596
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
4-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3,5-difluorobenzonitrile
CID 52820250
2,6-dimethyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133396446
1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081879
1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081877
(4-aminopiperazin-1-yl)-thiophen-2-ylmethanone
CID 19791267

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile (CID 51101924) is 3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile is N#Cc1cc(F)c(N2CCN(C(=O)c3cccs3)CC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile?
The InChIKey is VLHMLJCDCQZXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3OS/c17-12-8-11(10-19)9-13(18)15(12)20-3-5-21(6-4-20)16(22)14-2-1-7-23-14/h1-2,7-9H,3-6H2.
What are the key properties of 3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile?
3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile has a molecular weight of 333.36 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 51101924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).