1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid

C17H17ClN2O3S — CID 122117917

IUPAC1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2csc(-c3cccc(Cl)c3)n2)C1
InChIInChI=1S/C17H17ClN2O3S/c1-10-5-12(17(22)23)8-20(7-10)16(21)14-9-24-15(19-14)11-3-2-4-13(18)6-11/h2-4,6,9-10,12H,5,7-8H2,1H3,(H,22,23)
InChIKeyYEYBUAVSEGTPIW-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.65
Rot. Bonds3

About 1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid

1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122117917) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122117917
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Name1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2csc(-c3cccc(Cl)c3)n2)C1
InChIInChI=1S/C17H17ClN2O3S/c1-10-5-12(17(22)23)8-20(7-10)16(21)14-9-24-15(19-14)11-3-2-4-13(18)6-11/h2-4,6,9-10,12H,5,7-8H2,1H3,(H,22,23)
InChIKeyYEYBUAVSEGTPIW-UHFFFAOYSA-N
XLogP3.65
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid (CID 122117917) is 1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2csc(-c3cccc(Cl)c3)n2)C1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is YEYBUAVSEGTPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-10-5-12(17(22)23)8-20(7-10)16(21)14-9-24-15(19-14)11-3-2-4-13(18)6-11/h2-4,6,9-10,12H,5,7-8H2,1H3,(H,22,23).
What are the key properties of 1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 364.85 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122117917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).