5-[4-(2-fluoro-4-hydroxybenzoyl)piperazin-1-yl]-3-methyl-1,2-thiazole-4-carbonitrile

C16H15FN4O2S — CID 136543890

IUPAC5-[4-(2-fluoro-4-hydroxybenzoyl)piperazin-1-yl]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(N2CCN(C(=O)c3ccc(O)cc3F)CC2)c1C#N
InChIInChI=1S/C16H15FN4O2S/c1-10-13(9-18)16(24-19-10)21-6-4-20(5-7-21)15(23)12-3-2-11(22)8-14(12)17/h2-3,8,22H,4-7H2,1H3
InChIKeyWXEXAYVVKGSDIL-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.13
Rot. Bonds2

About 5-[4-(2-fluoro-4-hydroxybenzoyl)piperazin-1-yl]-3-methyl-1,2-thiazole-4-carbonitrile

5-[4-(2-fluoro-4-hydroxybenzoyl)piperazin-1-yl]-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 136543890) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-[4-(2-fluoro-4-hydroxybenzoyl)piperazin-1-yl]-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(2-fluoro-4-hydroxybenzoyl)piperazin-1-yl]-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID136543890
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Name5-[4-(2-fluoro-4-hydroxybenzoyl)piperazin-1-yl]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(N2CCN(C(=O)c3ccc(O)cc3F)CC2)c1C#N
InChIInChI=1S/C16H15FN4O2S/c1-10-13(9-18)16(24-19-10)21-6-4-20(5-7-21)15(23)12-3-2-11(22)8-14(12)17/h2-3,8,22H,4-7H2,1H3
InChIKeyWXEXAYVVKGSDIL-UHFFFAOYSA-N
XLogP2.13
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-5-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
CID 100759257
3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 133279735
4-[[[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122020156
1-(2-fluoro-4-hydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 107675917
2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 33284080
[4-(2-aminoethyl)piperazin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107674348
[4-(1-aminopropan-2-yl)piperazin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107674394
[4-(3-amino-2-methylpropyl)piperazin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107674352
1-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 71307673
(3-chloropyrrolidin-1-yl)-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677548
(2-fluoro-4-hydroxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 104873399
2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647514

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluoro-4-hydroxybenzoyl)piperazin-1-yl]-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[4-(2-fluoro-4-hydroxybenzoyl)piperazin-1-yl]-3-methyl-1,2-thiazole-4-carbonitrile (CID 136543890) is 5-[4-(2-fluoro-4-hydroxybenzoyl)piperazin-1-yl]-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(2-fluoro-4-hydroxybenzoyl)piperazin-1-yl]-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[4-(2-fluoro-4-hydroxybenzoyl)piperazin-1-yl]-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(N2CCN(C(=O)c3ccc(O)cc3F)CC2)c1C#N.
What is the InChIKey of 5-[4-(2-fluoro-4-hydroxybenzoyl)piperazin-1-yl]-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is WXEXAYVVKGSDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c1-10-13(9-18)16(24-19-10)21-6-4-20(5-7-21)15(23)12-3-2-11(22)8-14(12)17/h2-3,8,22H,4-7H2,1H3.
What are the key properties of 5-[4-(2-fluoro-4-hydroxybenzoyl)piperazin-1-yl]-3-methyl-1,2-thiazole-4-carbonitrile?
5-[4-(2-fluoro-4-hydroxybenzoyl)piperazin-1-yl]-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 346.39 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluoro-4-hydroxybenzoyl)piperazin-1-yl]-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 136543890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).