N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C22H22BrN3O3S2 — CID 16862805

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3nc(-c4ccc(Br)cc4)cs3)C2)cc1
InChIInChI=1S/C22H22BrN3O3S2/c1-15-4-10-19(11-5-15)31(28,29)26-12-2-3-17(13-26)21(27)25-22-24-20(14-30-22)16-6-8-18(23)9-7-16/h4-11,14,17H,2-3,12-13H2,1H3,(H,24,25,27)
InChIKeyUUYVNOGUDMYGAX-UHFFFAOYSA-N
MW520.47 g/mol
LogP4.92
Rot. Bonds5

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16862805) has the molecular formula C22H22BrN3O3S2 and a molecular weight of 520.47 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16862805
Molecular FormulaC22H22BrN3O3S2
Molecular Weight520.47 g/mol
Exact Mass519.03
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3nc(-c4ccc(Br)cc4)cs3)C2)cc1
InChIInChI=1S/C22H22BrN3O3S2/c1-15-4-10-19(11-5-15)31(28,29)26-12-2-3-17(13-26)21(27)25-22-24-20(14-30-22)16-6-8-18(23)9-7-16/h4-11,14,17H,2-3,12-13H2,1H3,(H,24,25,27)
InChIKeyUUYVNOGUDMYGAX-UHFFFAOYSA-N
XLogP4.92
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylphenyl)sulfonyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide
CID 16829147
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826107
ethane;molecular hydrogen;N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 144915932
(3S)-N-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078601
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073044
1-(benzenesulfonyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide
CID 16861540
1-methylsulfonyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide
CID 43043803
1-(benzenesulfonyl)-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide
CID 16828919
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 1225742
(3R)-1-(4-bromophenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 26028129
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831727
(2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 124526137

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 16862805) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3nc(-c4ccc(Br)cc4)cs3)C2)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is UUYVNOGUDMYGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3S2/c1-15-4-10-19(11-5-15)31(28,29)26-12-2-3-17(13-26)21(27)25-22-24-20(14-30-22)16-6-8-18(23)9-7-16/h4-11,14,17H,2-3,12-13H2,1H3,(H,24,25,27).
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 520.47 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16862805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).