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

C18H20N2O3S — CID 72940399

IUPAC4-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]benzoic acid
SMILESCc1nc(CC(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)cs1
InChIInChI=1S/C18H20N2O3S/c1-12-19-16(11-24-12)9-17(21)20-8-2-3-15(10-20)13-4-6-14(7-5-13)18(22)23/h4-7,11,15H,2-3,8-10H2,1H3,(H,22,23)
InChIKeyIZWUWTWEGNZVLW-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.10
Rot. Bonds4

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

4-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]benzoic acid (PubChem CID 72940399) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]benzoic acid
PubChem CID72940399
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name4-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]benzoic acid
SMILESCc1nc(CC(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)cs1
InChIInChI=1S/C18H20N2O3S/c1-12-19-16(11-24-12)9-17(21)20-8-2-3-15(10-20)13-4-6-14(7-5-13)18(22)23/h4-7,11,15H,2-3,8-10H2,1H3,(H,22,23)
InChIKeyIZWUWTWEGNZVLW-UHFFFAOYSA-N
XLogP3.10
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]benzoic acid (CID 72940399) is 4-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]benzoic acid is Cc1nc(CC(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)cs1.
What is the InChIKey of 4-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]benzoic acid?
The InChIKey is IZWUWTWEGNZVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12-19-16(11-24-12)9-17(21)20-8-2-3-15(10-20)13-4-6-14(7-5-13)18(22)23/h4-7,11,15H,2-3,8-10H2,1H3,(H,22,23).
What are the key properties of 4-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]benzoic acid?
4-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]benzoic acid has a molecular weight of 344.44 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72940399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).