4-[4-[5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzoyl]piperazin-1-yl]benzonitrile

C22H20N4O3S2 — CID 59853717

IUPAC4-[4-[5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzoyl]piperazin-1-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-c2nccs2)c(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C22H20N4O3S2/c1-31(28,29)18-6-7-19(21-24-8-13-30-21)20(14-18)22(27)26-11-9-25(10-12-26)17-4-2-16(15-23)3-5-17/h2-8,13-14H,9-12H2,1H3
InChIKeyFKFPNLNVUBAPJB-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.05
Rot. Bonds4

About 4-[4-[5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzoyl]piperazin-1-yl]benzonitrile

4-[4-[5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzoyl]piperazin-1-yl]benzonitrile (PubChem CID 59853717) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-[4-[5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzoyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzoyl]piperazin-1-yl]benzonitrile
PubChem CID59853717
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Name4-[4-[5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzoyl]piperazin-1-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-c2nccs2)c(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C22H20N4O3S2/c1-31(28,29)18-6-7-19(21-24-8-13-30-21)20(14-18)22(27)26-11-9-25(10-12-26)17-4-2-16(15-23)3-5-17/h2-8,13-14H,9-12H2,1H3
InChIKeyFKFPNLNVUBAPJB-UHFFFAOYSA-N
XLogP3.05
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile
CID 69290137
4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
CID 55721017
3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-N-methyl-4-piperidin-1-ylbenzenesulfonamide
CID 11442725
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
[4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822756
[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 11857189
N-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55720454
6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 69290780
3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-4-(propan-2-yloxymethyl)benzenesulfonamide
CID 90795656
3,5-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile
CID 69290553
[2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 59853721
4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720795

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzoyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzoyl]piperazin-1-yl]benzonitrile (CID 59853717) is 4-[4-[5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzoyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzoyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzoyl]piperazin-1-yl]benzonitrile is CS(=O)(=O)c1ccc(-c2nccs2)c(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of 4-[4-[5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzoyl]piperazin-1-yl]benzonitrile?
The InChIKey is FKFPNLNVUBAPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-31(28,29)18-6-7-19(21-24-8-13-30-21)20(14-18)22(27)26-11-9-25(10-12-26)17-4-2-16(15-23)3-5-17/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 4-[4-[5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzoyl]piperazin-1-yl]benzonitrile?
4-[4-[5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzoyl]piperazin-1-yl]benzonitrile has a molecular weight of 452.56 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzoyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 59853717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).