2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4,5-dimethyl-1,3-thiazole

C22H27N3O2S3 — CID 50835019

IUPAC2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4,5-dimethyl-1,3-thiazole
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cc(-c4nc(C)c(C)s4)sc3C)CC2)c1C
InChIInChI=1S/C22H27N3O2S3/c1-14-7-6-8-19(15(14)2)24-9-11-25(12-10-24)30(26,27)21-13-20(28-18(21)5)22-23-16(3)17(4)29-22/h6-8,13H,9-12H2,1-5H3
InChIKeyXOKLQGYARZESMZ-UHFFFAOYSA-N
MW461.68 g/mol
LogP4.92
Rot. Bonds4

About 2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4,5-dimethyl-1,3-thiazole

2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4,5-dimethyl-1,3-thiazole (PubChem CID 50835019) has the molecular formula C22H27N3O2S3 and a molecular weight of 461.68 g/mol. Its IUPAC name is 2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4,5-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4,5-dimethyl-1,3-thiazole
PubChem CID50835019
Molecular FormulaC22H27N3O2S3
Molecular Weight461.68 g/mol
Exact Mass461.13
IUPAC Name2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4,5-dimethyl-1,3-thiazole
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cc(-c4nc(C)c(C)s4)sc3C)CC2)c1C
InChIInChI=1S/C22H27N3O2S3/c1-14-7-6-8-19(15(14)2)24-9-11-25(12-10-24)30(26,27)21-13-20(28-18(21)5)22-23-16(3)17(4)29-22/h6-8,13H,9-12H2,1-5H3
InChIKeyXOKLQGYARZESMZ-UHFFFAOYSA-N
XLogP4.92
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.68
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole
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4,5-dimethyl-2-[5-methyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]-1,3-thiazole
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4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-2-methyl-1,3-thiazole
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CID 3382446
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyridin-2-one
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1-(2,3-dimethylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
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5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-3-methyl-1,2-oxazole
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4,5-dimethyl-1,3-thiazole?
The IUPAC name of 2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4,5-dimethyl-1,3-thiazole (CID 50835019) is 2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4,5-dimethyl-1,3-thiazole.
What is the SMILES notation for 2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4,5-dimethyl-1,3-thiazole?
The canonical SMILES for 2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4,5-dimethyl-1,3-thiazole is Cc1cccc(N2CCN(S(=O)(=O)c3cc(-c4nc(C)c(C)s4)sc3C)CC2)c1C.
What is the InChIKey of 2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4,5-dimethyl-1,3-thiazole?
The InChIKey is XOKLQGYARZESMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S3/c1-14-7-6-8-19(15(14)2)24-9-11-25(12-10-24)30(26,27)21-13-20(28-18(21)5)22-23-16(3)17(4)29-22/h6-8,13H,9-12H2,1-5H3.
What are the key properties of 2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4,5-dimethyl-1,3-thiazole?
2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4,5-dimethyl-1,3-thiazole has a molecular weight of 461.68 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4,5-dimethyl-1,3-thiazole is sourced from PubChem (CID 50835019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).