3-[(3R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid

C21H21N3O3S — CID 97199858

IUPAC3-[(3R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid
SMILESCc1cc(C(=O)N2CCC[C@H](c3cccc(C(=O)O)c3)C2)cc2sc(N)nc12
InChIInChI=1S/C21H21N3O3S/c1-12-8-16(10-17-18(12)23-21(22)28-17)19(25)24-7-3-6-15(11-24)13-4-2-5-14(9-13)20(26)27/h2,4-5,8-10,15H,3,6-7,11H2,1H3,(H2,22,23)(H,26,27)/t15-/m0/s1
InChIKeyIITQVCBGBDVTDA-HNNXBMFYSA-N
MW395.48 g/mol
LogP3.90
Rot. Bonds3

About 3-[(3R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid

3-[(3R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 97199858) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[(3R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID97199858
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name3-[(3R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid
SMILESCc1cc(C(=O)N2CCC[C@H](c3cccc(C(=O)O)c3)C2)cc2sc(N)nc12
InChIInChI=1S/C21H21N3O3S/c1-12-8-16(10-17-18(12)23-21(22)28-17)19(25)24-7-3-6-15(11-24)13-4-2-5-14(9-13)20(26)27/h2,4-5,8-10,15H,3,6-7,11H2,1H3,(H2,22,23)(H,26,27)/t15-/m0/s1
InChIKeyIITQVCBGBDVTDA-HNNXBMFYSA-N
XLogP3.90
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone
CID 28689590
3-[(3R)-1-(1,7-dimethylindole-2-carbonyl)piperidin-3-yl]benzoic acid
CID 97190753
3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97209819
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97200974
3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 72856458
(3-aminophenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 155682211
3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97189430
4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid
CID 72841928
3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid
CID 97210801
3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 72923298
4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154739

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid (CID 97199858) is 3-[(3R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid is Cc1cc(C(=O)N2CCC[C@H](c3cccc(C(=O)O)c3)C2)cc2sc(N)nc12.
What is the InChIKey of 3-[(3R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is IITQVCBGBDVTDA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-12-8-16(10-17-18(12)23-21(22)28-17)19(25)24-7-3-6-15(11-24)13-4-2-5-14(9-13)20(26)27/h2,4-5,8-10,15H,3,6-7,11H2,1H3,(H2,22,23)(H,26,27)/t15-/m0/s1.
What are the key properties of 3-[(3R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid?
3-[(3R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 395.48 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97199858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).