4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid

C24H23N3O4S — CID 142738667

IUPAC4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ncc(C(=O)NCC3CCN(C(=O)c4ccccc4)CC3)s2)cc1
InChIInChI=1S/C24H23N3O4S/c28-21(20-15-26-22(32-20)17-6-8-19(9-7-17)24(30)31)25-14-16-10-12-27(13-11-16)23(29)18-4-2-1-3-5-18/h1-9,15-16H,10-14H2,(H,25,28)(H,30,31)
InChIKeyUSDSVUPLMLXUPE-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.79
Rot. Bonds6

About 4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid

4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 142738667) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID142738667
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ncc(C(=O)NCC3CCN(C(=O)c4ccccc4)CC3)s2)cc1
InChIInChI=1S/C24H23N3O4S/c28-21(20-15-26-22(32-20)17-6-8-19(9-7-17)24(30)31)25-14-16-10-12-27(13-11-16)23(29)18-4-2-1-3-5-18/h1-9,15-16H,10-14H2,(H,25,28)(H,30,31)
InChIKeyUSDSVUPLMLXUPE-UHFFFAOYSA-N
XLogP3.79
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[5-[[1-(phenylcarbamoyl)piperidin-4-yl]methylcarbamoyl]-1,3-thiazol-2-yl]benzoate
CID 142738849
[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545366
[4-(ethylaminomethyl)piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119644496
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119621955
4-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]piperidine-1-carboxylic acid
CID 90895817
[4-(dimethylamino)piperidin-1-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone
CID 56819559
2-(4-phenylphenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide
CID 90521437
[1-(2-phenyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 86990968
[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119540953
N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]thiophene-2-carboxamide
CID 90521319
[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162
(4-fluorophenyl)-[4-[2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methanone
CID 139004966

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid (CID 142738667) is 4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2ncc(C(=O)NCC3CCN(C(=O)c4ccccc4)CC3)s2)cc1.
What is the InChIKey of 4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is USDSVUPLMLXUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c28-21(20-15-26-22(32-20)17-6-8-19(9-7-17)24(30)31)25-14-16-10-12-27(13-11-16)23(29)18-4-2-1-3-5-18/h1-9,15-16H,10-14H2,(H,25,28)(H,30,31).
What are the key properties of 4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid?
4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 449.53 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 142738667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).