4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]benzoic acid

C17H18N2O3S — CID 72910037

IUPAC4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]benzoic acid
SMILESCc1ncsc1C(=O)N1CCCC(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H18N2O3S/c1-11-15(23-10-18-11)16(20)19-8-2-3-14(9-19)12-4-6-13(7-5-12)17(21)22/h4-7,10,14H,2-3,8-9H2,1H3,(H,21,22)
InChIKeyMQPJFMXMFMTHBJ-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.17
Rot. Bonds3

About 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]benzoic acid

4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 72910037) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID72910037
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]benzoic acid
SMILESCc1ncsc1C(=O)N1CCCC(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H18N2O3S/c1-11-15(23-10-18-11)16(20)19-8-2-3-14(9-19)12-4-6-13(7-5-12)17(21)22/h4-7,10,14H,2-3,8-9H2,1H3,(H,21,22)
InChIKeyMQPJFMXMFMTHBJ-UHFFFAOYSA-N
XLogP3.17
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]benzoic acid (CID 72910037) is 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]benzoic acid is Cc1ncsc1C(=O)N1CCCC(c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is MQPJFMXMFMTHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11-15(23-10-18-11)16(20)19-8-2-3-14(9-19)12-4-6-13(7-5-12)17(21)22/h4-7,10,14H,2-3,8-9H2,1H3,(H,21,22).
What are the key properties of 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]benzoic acid?
4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 330.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72910037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).