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

C19H23FN2O2S — CID 164642848

IUPAC3-fluoro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCC(C)c1csc([C@H]2CCCN(Cc3ccc(C(=O)O)cc3F)C2)n1
InChIInChI=1S/C19H23FN2O2S/c1-12(2)17-11-25-18(21-17)15-4-3-7-22(10-15)9-14-6-5-13(19(23)24)8-16(14)20/h5-6,8,11-12,15H,3-4,7,9-10H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyUZFMPLLCRXEPHS-HNNXBMFYSA-N
MW362.47 g/mol
LogP4.48
Rot. Bonds5

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

3-fluoro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 164642848) has the molecular formula C19H23FN2O2S and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-fluoro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
PubChem CID164642848
Molecular FormulaC19H23FN2O2S
Molecular Weight362.47 g/mol
Exact Mass362.15
IUPAC Name3-fluoro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCC(C)c1csc([C@H]2CCCN(Cc3ccc(C(=O)O)cc3F)C2)n1
InChIInChI=1S/C19H23FN2O2S/c1-12(2)17-11-25-18(21-17)15-4-3-7-22(10-15)9-14-6-5-13(19(23)24)8-16(14)20/h5-6,8,11-12,15H,3-4,7,9-10H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyUZFMPLLCRXEPHS-HNNXBMFYSA-N
XLogP4.48
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidine-1-carbonyl]benzoic acid
CID 119186414
2-chloro-4-[[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 136550588
4-[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]butanoic acid
CID 119138147
1-methyl-4-[[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]pyridin-2-one
CID 71929708
1-[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 53016835
3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 122028920
1-[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 95777712
4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63619867
2-[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-N-prop-2-ynylacetamide
CID 71873650
2-(4-aminophenyl)-1-[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 119893107
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 63531304
2-(6-methyl-3-pyridinyl)-1-[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 95777723

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid (CID 164642848) is 3-fluoro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid is CC(C)c1csc([C@H]2CCCN(Cc3ccc(C(=O)O)cc3F)C2)n1.
What is the InChIKey of 3-fluoro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is UZFMPLLCRXEPHS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23FN2O2S/c1-12(2)17-11-25-18(21-17)15-4-3-7-22(10-15)9-14-6-5-13(19(23)24)8-16(14)20/h5-6,8,11-12,15H,3-4,7,9-10H2,1-2H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 3-fluoro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
3-fluoro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 362.47 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 164642848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).