3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid

C16H18N2O2S — CID 97196675

IUPAC3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@@H]2CCCN(Cc3cscn3)C2)c1
InChIInChI=1S/C16H18N2O2S/c19-16(20)13-4-1-3-12(7-13)14-5-2-6-18(8-14)9-15-10-21-11-17-15/h1,3-4,7,10-11,14H,2,5-6,8-9H2,(H,19,20)/t14-/m1/s1
InChIKeyRAPUVTKXFOBZIN-CQSZACIVSA-N
MW302.40 g/mol
LogP3.22
Rot. Bonds4

About 3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid

3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid (PubChem CID 97196675) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid
PubChem CID97196675
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@@H]2CCCN(Cc3cscn3)C2)c1
InChIInChI=1S/C16H18N2O2S/c19-16(20)13-4-1-3-12(7-13)14-5-2-6-18(8-14)9-15-10-21-11-17-15/h1,3-4,7,10-11,14H,2,5-6,8-9H2,(H,19,20)/t14-/m1/s1
InChIKeyRAPUVTKXFOBZIN-CQSZACIVSA-N
XLogP3.22
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]benzoic acid
CID 72844091
3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid
CID 97199508
3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97207072
3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 97205716
3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid
CID 72871214
3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97195148
3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97197480
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97200432
3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97187032
3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid
CID 97187424
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid (CID 97196675) is 3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid is O=C(O)c1cccc([C@@H]2CCCN(Cc3cscn3)C2)c1.
What is the InChIKey of 3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid?
The InChIKey is RAPUVTKXFOBZIN-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N2O2S/c19-16(20)13-4-1-3-12(7-13)14-5-2-6-18(8-14)9-15-10-21-11-17-15/h1,3-4,7,10-11,14H,2,5-6,8-9H2,(H,19,20)/t14-/m1/s1.
What are the key properties of 3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid?
3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid has a molecular weight of 302.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97196675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).