4-[[2-(3-anilinopiperidin-1-yl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid

C22H24N4O5S2 — CID 167476307

IUPAC4-[[2-(3-anilinopiperidin-1-yl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(N2CCCC(Nc3ccccc3)C2)n1
InChIInChI=1S/C22H24N4O5S2/c1-31-19-12-15(21(27)28)9-10-18(19)25-33(29,30)20-14-32-22(24-20)26-11-5-8-17(13-26)23-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,14,17,23,25H,5,8,11,13H2,1H3,(H,27,28)
InChIKeyZMUOIGLGKQPVDE-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.73
Rot. Bonds8

About 4-[[2-(3-anilinopiperidin-1-yl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid

4-[[2-(3-anilinopiperidin-1-yl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid (PubChem CID 167476307) has the molecular formula C22H24N4O5S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 4-[[2-(3-anilinopiperidin-1-yl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-(3-anilinopiperidin-1-yl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
PubChem CID167476307
Molecular FormulaC22H24N4O5S2
Molecular Weight488.59 g/mol
Exact Mass488.12
IUPAC Name4-[[2-(3-anilinopiperidin-1-yl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(N2CCCC(Nc3ccccc3)C2)n1
InChIInChI=1S/C22H24N4O5S2/c1-31-19-12-15(21(27)28)9-10-18(19)25-33(29,30)20-14-32-22(24-20)26-11-5-8-17(13-26)23-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,14,17,23,25H,5,8,11,13H2,1H3,(H,27,28)
InChIKeyZMUOIGLGKQPVDE-UHFFFAOYSA-N
XLogP3.73
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-methoxy-4-[[2-[2-(2-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476237
4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476801
3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476584
3-methoxy-4-[[2-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167475765
3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476813
4-[[2-[2-(4-hydroxyphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476217
4-[[2-(3-isocyanophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 168726500
4-[[2-[2-(4-formamidophenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 168726267
3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167475499
6-(3-anilinopiperidin-1-yl)pyridine-2-carboxylic acid
CID 122054364
3-methoxy-4-[[2-[2-[2-methoxy-5-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476721
4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476058

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-anilinopiperidin-1-yl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[2-(3-anilinopiperidin-1-yl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid (CID 167476307) is 4-[[2-(3-anilinopiperidin-1-yl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-(3-anilinopiperidin-1-yl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[2-(3-anilinopiperidin-1-yl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(N2CCCC(Nc3ccccc3)C2)n1.
What is the InChIKey of 4-[[2-(3-anilinopiperidin-1-yl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
The InChIKey is ZMUOIGLGKQPVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S2/c1-31-19-12-15(21(27)28)9-10-18(19)25-33(29,30)20-14-32-22(24-20)26-11-5-8-17(13-26)23-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,14,17,23,25H,5,8,11,13H2,1H3,(H,27,28).
What are the key properties of 4-[[2-(3-anilinopiperidin-1-yl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
4-[[2-(3-anilinopiperidin-1-yl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid has a molecular weight of 488.59 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-anilinopiperidin-1-yl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 167476307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).