2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile

C22H26N4O4S2 — CID 21100209

IUPAC2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile
SMILESCS(=O)(=O)c1ccc(OC2CCCCC2)c(C(=O)N2CCN(c3ncc(C#N)s3)CC2)c1
InChIInChI=1S/C22H26N4O4S2/c1-32(28,29)18-7-8-20(30-16-5-3-2-4-6-16)19(13-18)21(27)25-9-11-26(12-10-25)22-24-15-17(14-23)31-22/h7-8,13,15-16H,2-6,9-12H2,1H3
InChIKeyYOFNELDZSFBUQR-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.09
Rot. Bonds5

About 2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile

2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile (PubChem CID 21100209) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile
PubChem CID21100209
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC Name2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile
SMILESCS(=O)(=O)c1ccc(OC2CCCCC2)c(C(=O)N2CCN(c3ncc(C#N)s3)CC2)c1
InChIInChI=1S/C22H26N4O4S2/c1-32(28,29)18-7-8-20(30-16-5-3-2-4-6-16)19(13-18)21(27)25-9-11-26(12-10-25)22-24-15-17(14-23)31-22/h7-8,13,15-16H,2-6,9-12H2,1H3
InChIKeyYOFNELDZSFBUQR-UHFFFAOYSA-N
XLogP3.09
TPSA103.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile (CID 21100209) is 2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile is CS(=O)(=O)c1ccc(OC2CCCCC2)c(C(=O)N2CCN(c3ncc(C#N)s3)CC2)c1.
What is the InChIKey of 2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile?
The InChIKey is YOFNELDZSFBUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-32(28,29)18-7-8-20(30-16-5-3-2-4-6-16)19(13-18)21(27)25-9-11-26(12-10-25)22-24-15-17(14-23)31-22/h7-8,13,15-16H,2-6,9-12H2,1H3.
What are the key properties of 2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile?
2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile has a molecular weight of 474.61 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 21100209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).