(4-benzylsulfonylpiperazin-1-yl)-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone

C24H27N3O3S2 — CID 27757478

IUPAC(4-benzylsulfonylpiperazin-1-yl)-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCCc1ccc(-c2nc(C)c(C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)s2)cc1
InChIInChI=1S/C24H27N3O3S2/c1-3-19-9-11-21(12-10-19)23-25-18(2)22(31-23)24(28)26-13-15-27(16-14-26)32(29,30)17-20-7-5-4-6-8-20/h4-12H,3,13-17H2,1-2H3
InChIKeyMHIVGKKZASDASU-UHFFFAOYSA-N
MW469.63 g/mol
LogP3.97
Rot. Bonds6

About (4-benzylsulfonylpiperazin-1-yl)-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone

(4-benzylsulfonylpiperazin-1-yl)-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 27757478) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID27757478
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCCc1ccc(-c2nc(C)c(C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)s2)cc1
InChIInChI=1S/C24H27N3O3S2/c1-3-19-9-11-21(12-10-19)23-25-18(2)22(31-23)24(28)26-13-15-27(16-14-26)32(29,30)17-20-7-5-4-6-8-20/h4-12H,3,13-17H2,1-2H3
InChIKeyMHIVGKKZASDASU-UHFFFAOYSA-N
XLogP3.97
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-diethylaminoethyl)-2,4-diphenyl-thiazole-5-carboxamide
CID 54583639
2-[4-(4-Fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16259765
N-(4-(methylsulfonamido)benzyl)-4-methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxamide
CID 44446255
4-methyl-N-[[4-(propan-2-ylsulfonylamino)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 44446258
N-(4-(butylsulfonamido)benzyl)-4-methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxamide
CID 44446260
4-methyl-N-[[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 44446263
4-methyl-2-[4-(trifluoromethyl)phenyl]-N-[[4-[(trifluoromethylsulfonylamino)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 44446264
(S)-4-methyl-2-phenyl-N-(5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl)thiazole-5-carboxamide
CID 46882170
(2,4-Diphenylthiazol-5-yl)-[4-(1-piperidyl)-1-piperidyl]methanone
CID 54583640
(4-Methyl-2-naphthalen-1-yl-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 137637165
(4-Methyl-2-naphthalen-1-yl-1,3-thiazol-5-yl)-piperidin-1-ylmethanone
CID 137639485
N-[(3R,4S)-1-(benzenesulfonyl)-4-[[(3S)-piperidin-3-yl]carbamoyl]pyrrolidin-3-yl]-4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 156016840

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone (CID 27757478) is (4-benzylsulfonylpiperazin-1-yl)-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone is CCc1ccc(-c2nc(C)c(C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)s2)cc1.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is MHIVGKKZASDASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-3-19-9-11-21(12-10-19)23-25-18(2)22(31-23)24(28)26-13-15-27(16-14-26)32(29,30)17-20-7-5-4-6-8-20/h4-12H,3,13-17H2,1-2H3.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
(4-benzylsulfonylpiperazin-1-yl)-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 469.63 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperazin-1-yl)-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 27757478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).