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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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).