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

C19H23ClN2O2S — CID 136550588

IUPAC2-chloro-4-[[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCC(C)c1csc(C2CCCN(Cc3ccc(C(=O)O)c(Cl)c3)C2)n1
InChIInChI=1S/C19H23ClN2O2S/c1-12(2)17-11-25-18(21-17)14-4-3-7-22(10-14)9-13-5-6-15(19(23)24)16(20)8-13/h5-6,8,11-12,14H,3-4,7,9-10H2,1-2H3,(H,23,24)
InChIKeyYCAJVMUYZQBWML-UHFFFAOYSA-N
MW378.93 g/mol
LogP5.00
Rot. Bonds5

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

2-chloro-4-[[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 136550588) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol. Its IUPAC name is 2-chloro-4-[[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
PubChem CID136550588
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC Name2-chloro-4-[[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCC(C)c1csc(C2CCCN(Cc3ccc(C(=O)O)c(Cl)c3)C2)n1
InChIInChI=1S/C19H23ClN2O2S/c1-12(2)17-11-25-18(21-17)14-4-3-7-22(10-14)9-13-5-6-15(19(23)24)16(20)8-13/h5-6,8,11-12,14H,3-4,7,9-10H2,1-2H3,(H,23,24)
InChIKeyYCAJVMUYZQBWML-UHFFFAOYSA-N
XLogP5.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-methyl-4-[[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]pyridin-2-one
CID 71929708
3-fluoro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 164642848
4-[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]butanoic acid
CID 119138147
1-[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 53016835
2-(4-aminophenyl)-1-[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 119893107
4-[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidine-1-carbonyl]benzoic acid
CID 119186414
(3S)-N-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 95991014
3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 122028920
2-[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-N-prop-2-ynylacetamide
CID 71873650
2-(6-methyl-3-pyridinyl)-1-[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 95777723
(1-aminocyclopropyl)-[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119893096
2-[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-thiophen-3-ylacetic acid
CID 136550586

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-chloro-4-[[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid (CID 136550588) is 2-chloro-4-[[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid is CC(C)c1csc(C2CCCN(Cc3ccc(C(=O)O)c(Cl)c3)C2)n1.
What is the InChIKey of 2-chloro-4-[[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is YCAJVMUYZQBWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2S/c1-12(2)17-11-25-18(21-17)14-4-3-7-22(10-14)9-13-5-6-15(19(23)24)16(20)8-13/h5-6,8,11-12,14H,3-4,7,9-10H2,1-2H3,(H,23,24).
What are the key properties of 2-chloro-4-[[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
2-chloro-4-[[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 378.93 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 136550588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).