2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-yl-1,3-thiazole

C18H19N3O2S3 — CID 990814

IUPAC2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-yl-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)cs3)CC2)cc1
InChIInChI=1S/C18H19N3O2S3/c1-14-4-6-15(7-5-14)26(22,23)21-10-8-20(9-11-21)18-19-16(13-25-18)17-3-2-12-24-17/h2-7,12-13H,8-11H2,1H3
InChIKeyFBMCTRUVJQNSQN-UHFFFAOYSA-N
MW405.57 g/mol
LogP3.69
Rot. Bonds4

About 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-yl-1,3-thiazole

2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-yl-1,3-thiazole (PubChem CID 990814) has the molecular formula C18H19N3O2S3 and a molecular weight of 405.57 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-yl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-yl-1,3-thiazole
PubChem CID990814
Molecular FormulaC18H19N3O2S3
Molecular Weight405.57 g/mol
Exact Mass405.06
IUPAC Name2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-yl-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)cs3)CC2)cc1
InChIInChI=1S/C18H19N3O2S3/c1-14-4-6-15(7-5-14)26(22,23)21-10-8-20(9-11-21)18-19-16(13-25-18)17-3-2-12-24-17/h2-7,12-13H,8-11H2,1H3
InChIKeyFBMCTRUVJQNSQN-UHFFFAOYSA-N
XLogP3.69
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(Methylsulfonyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine
CID 618556
4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 748055
4-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}benzenesulfonamide
CID 2812981
1-[4-(4-Fluoro-phenyl)-thiazol-2-yl]-4-methanesulfonyl-piperazine
CID 778231
N-[4-(4-methylphenyl)-2-thiazolyl]-1-thiophen-2-ylsulfonyl-4-piperidinecarboxamide
CID 2461136
5-Methylsulfanyl-4-{2-[4-(piperidine-1-sulfonyl)-phenylamino]-thiazol-4-yl}-thiophene-2-carboxamidine
CID 18537172
N-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]benzenesulfonamide
CID 66559500
N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3,4-dimethylbenzenesulfonamide
CID 66559579
CID 66559934
CID 66559934
N-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
CID 66560021
CID 66560215
CID 66560215
N-[[(2R)-1-[4-(cyclopropylmethylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 66560216

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-yl-1,3-thiazole?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-yl-1,3-thiazole (CID 990814) is 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-yl-1,3-thiazole.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-yl-1,3-thiazole?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-yl-1,3-thiazole is Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)cs3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-yl-1,3-thiazole?
The InChIKey is FBMCTRUVJQNSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S3/c1-14-4-6-15(7-5-14)26(22,23)21-10-8-20(9-11-21)18-19-16(13-25-18)17-3-2-12-24-17/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-yl-1,3-thiazole?
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-yl-1,3-thiazole has a molecular weight of 405.57 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-yl-1,3-thiazole is sourced from PubChem (CID 990814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).