4-(4-phenylpiperidin-1-yl)-2-(1,3-thiazol-4-yl)butanoic acid

C18H22N2O2S — CID 58913441

IUPAC4-(4-phenylpiperidin-1-yl)-2-(1,3-thiazol-4-yl)butanoic acid
SMILESO=C(O)C(CCN1CCC(c2ccccc2)CC1)c1cscn1
InChIInChI=1S/C18H22N2O2S/c21-18(22)16(17-12-23-13-19-17)8-11-20-9-6-15(7-10-20)14-4-2-1-3-5-14/h1-5,12-13,15-16H,6-11H2,(H,21,22)
InChIKeyQRHUQLLKQRWOGX-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.58
Rot. Bonds6

About 4-(4-phenylpiperidin-1-yl)-2-(1,3-thiazol-4-yl)butanoic acid

4-(4-phenylpiperidin-1-yl)-2-(1,3-thiazol-4-yl)butanoic acid (PubChem CID 58913441) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 4-(4-phenylpiperidin-1-yl)-2-(1,3-thiazol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-phenylpiperidin-1-yl)-2-(1,3-thiazol-4-yl)butanoic acid
PubChem CID58913441
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name4-(4-phenylpiperidin-1-yl)-2-(1,3-thiazol-4-yl)butanoic acid
SMILESO=C(O)C(CCN1CCC(c2ccccc2)CC1)c1cscn1
InChIInChI=1S/C18H22N2O2S/c21-18(22)16(17-12-23-13-19-17)8-11-20-9-6-15(7-10-20)14-4-2-1-3-5-14/h1-5,12-13,15-16H,6-11H2,(H,21,22)
InChIKeyQRHUQLLKQRWOGX-UHFFFAOYSA-N
XLogP3.58
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylpiperidin-1-yl)-2-(1,3-thiazol-4-yl)butanoic acid?
The IUPAC name of 4-(4-phenylpiperidin-1-yl)-2-(1,3-thiazol-4-yl)butanoic acid (CID 58913441) is 4-(4-phenylpiperidin-1-yl)-2-(1,3-thiazol-4-yl)butanoic acid.
What is the SMILES notation for 4-(4-phenylpiperidin-1-yl)-2-(1,3-thiazol-4-yl)butanoic acid?
The canonical SMILES for 4-(4-phenylpiperidin-1-yl)-2-(1,3-thiazol-4-yl)butanoic acid is O=C(O)C(CCN1CCC(c2ccccc2)CC1)c1cscn1.
What is the InChIKey of 4-(4-phenylpiperidin-1-yl)-2-(1,3-thiazol-4-yl)butanoic acid?
The InChIKey is QRHUQLLKQRWOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c21-18(22)16(17-12-23-13-19-17)8-11-20-9-6-15(7-10-20)14-4-2-1-3-5-14/h1-5,12-13,15-16H,6-11H2,(H,21,22).
What are the key properties of 4-(4-phenylpiperidin-1-yl)-2-(1,3-thiazol-4-yl)butanoic acid?
4-(4-phenylpiperidin-1-yl)-2-(1,3-thiazol-4-yl)butanoic acid has a molecular weight of 330.45 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylpiperidin-1-yl)-2-(1,3-thiazol-4-yl)butanoic acid is sourced from PubChem (CID 58913441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).