3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid

C17H20N2O2S — CID 122028920

IUPAC3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCc1csc(C2CCCN(Cc3cccc(C(=O)O)c3)C2)n1
InChIInChI=1S/C17H20N2O2S/c1-12-11-22-16(18-12)15-6-3-7-19(10-15)9-13-4-2-5-14(8-13)17(20)21/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,20,21)
InChIKeyLOMZFCSLRIBDQY-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.53
Rot. Bonds4

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

3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 122028920) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
PubChem CID122028920
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCc1csc(C2CCCN(Cc3cccc(C(=O)O)c3)C2)n1
InChIInChI=1S/C17H20N2O2S/c1-12-11-22-16(18-12)15-6-3-7-19(10-15)9-13-4-2-5-14(8-13)17(20)21/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,20,21)
InChIKeyLOMZFCSLRIBDQY-UHFFFAOYSA-N
XLogP3.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

[3-(methoxymethyl)phenyl]-[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95779039
[3-(methoxymethyl)phenyl]-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95779038
4-[2-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]benzoic acid
CID 129470154
N,N-dimethyl-3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)morpholin-4-yl]methyl]benzamide
CID 95138708
1-[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 95778905
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
4-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119183715
3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid
CID 122035044
3-[[3-[6-methyl-4-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 110105906
3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 122032951
2-chloro-4-[[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 136550588

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid (CID 122028920) is 3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid is Cc1csc(C2CCCN(Cc3cccc(C(=O)O)c3)C2)n1.
What is the InChIKey of 3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is LOMZFCSLRIBDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-12-11-22-16(18-12)15-6-3-7-19(10-15)9-13-4-2-5-14(8-13)17(20)21/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,20,21).
What are the key properties of 3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 316.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122028920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).