4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid

C21H20N2O3S — CID 72841928

IUPAC4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid
SMILESCc1nc2cc(C(=O)N3CCCC(c4ccc(C(=O)O)cc4)C3)ccc2s1
InChIInChI=1S/C21H20N2O3S/c1-13-22-18-11-16(8-9-19(18)27-13)20(24)23-10-2-3-17(12-23)14-4-6-15(7-5-14)21(25)26/h4-9,11,17H,2-3,10,12H2,1H3,(H,25,26)
InChIKeyCJYUHEVCOBDUEI-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.32
Rot. Bonds3

About 4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid

4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 72841928) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID72841928
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid
SMILESCc1nc2cc(C(=O)N3CCCC(c4ccc(C(=O)O)cc4)C3)ccc2s1
InChIInChI=1S/C21H20N2O3S/c1-13-22-18-11-16(8-9-19(18)27-13)20(24)23-10-2-3-17(12-23)14-4-6-15(7-5-14)21(25)26/h4-9,11,17H,2-3,10,12H2,1H3,(H,25,26)
InChIKeyCJYUHEVCOBDUEI-UHFFFAOYSA-N
XLogP4.32
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
CID 72878672
4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97197017
[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-(3-phenylpiperidin-1-yl)methanone
CID 138473835
4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid
CID 72934601
(2-methyl-1,3-benzothiazol-6-yl)-[3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methanone
CID 110252485
(2-methyl-1,3-benzothiazol-6-yl)-[(3S)-3-[5-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methanone
CID 95813661
4-[(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97204575
(2-methyl-1,3-benzothiazol-6-yl)-piperidin-1-ylmethanone
CID 3581764
3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97209819
3-[(3R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97199858
4-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid
CID 72904029
(1,2-dimethylbenzimidazol-5-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 46981412

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid (CID 72841928) is 4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid is Cc1nc2cc(C(=O)N3CCCC(c4ccc(C(=O)O)cc4)C3)ccc2s1.
What is the InChIKey of 4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is CJYUHEVCOBDUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-13-22-18-11-16(8-9-19(18)27-13)20(24)23-10-2-3-17(12-23)14-4-6-15(7-5-14)21(25)26/h4-9,11,17H,2-3,10,12H2,1H3,(H,25,26).
What are the key properties of 4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid?
4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 380.47 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72841928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).