2-fluoro-5-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]benzonitrile

C34H34F2N8O2S2 — CID 161385484

IUPAC2-fluoro-5-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]benzonitrile
SMILESN#Cc1cc(CCC(=O)N2CCN(c3nccs3)CC2)ccc1F.N#Cc1cc(CCC(=O)N2CCN(c3nccs3)CC2)ccc1F
InChIInChI=1S/2C17H17FN4OS/c2*18-15-3-1-13(11-14(15)12-19)2-4-16(23)21-6-8-22(9-7-21)17-20-5-10-24-17/h2*1,3,5,10-11H,2,4,6-9H2
InChIKeyVSHAFEFYHLOILG-UHFFFAOYSA-N
MW688.83 g/mol
LogP4.87
Rot. Bonds8

About 2-fluoro-5-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]benzonitrile

2-fluoro-5-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]benzonitrile (PubChem CID 161385484) has the molecular formula C34H34F2N8O2S2 and a molecular weight of 688.83 g/mol. Its IUPAC name is 2-fluoro-5-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]benzonitrile
PubChem CID161385484
Molecular FormulaC34H34F2N8O2S2
Molecular Weight688.83 g/mol
Exact Mass688.22
IUPAC Name2-fluoro-5-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]benzonitrile
SMILESN#Cc1cc(CCC(=O)N2CCN(c3nccs3)CC2)ccc1F.N#Cc1cc(CCC(=O)N2CCN(c3nccs3)CC2)ccc1F
InChIInChI=1S/2C17H17FN4OS/c2*18-15-3-1-13(11-14(15)12-19)2-4-16(23)21-6-8-22(9-7-21)17-20-5-10-24-17/h2*1,3,5,10-11H,2,4,6-9H2
InChIKeyVSHAFEFYHLOILG-UHFFFAOYSA-N
XLogP4.87
TPSA120.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.83
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-fluoro-5-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]benzonitrile with MolForge

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Related Compounds

3-pyridin-3-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 158724204
3-(3,5-dimethoxyphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41433862
3-(1-methylpyrazol-4-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 56816525
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 158048076
3-naphthalen-1-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 150587390
3-(4-morpholin-4-ylsulfonylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 55492692
4,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 71146511
3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 70742362
4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 119863990
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18143113
2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile
CID 103758301
(2-fluoro-5-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 62511266

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]benzonitrile (CID 161385484) is 2-fluoro-5-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]benzonitrile is N#Cc1cc(CCC(=O)N2CCN(c3nccs3)CC2)ccc1F.N#Cc1cc(CCC(=O)N2CCN(c3nccs3)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]benzonitrile?
The InChIKey is VSHAFEFYHLOILG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H17FN4OS/c2*18-15-3-1-13(11-14(15)12-19)2-4-16(23)21-6-8-22(9-7-21)17-20-5-10-24-17/h2*1,3,5,10-11H,2,4,6-9H2.
What are the key properties of 2-fluoro-5-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]benzonitrile?
2-fluoro-5-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]benzonitrile has a molecular weight of 688.83 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]benzonitrile is sourced from PubChem (CID 161385484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).