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

C18H21BrN2O2S — CID 58913418

IUPAC2-(2-bromo-1,3-thiazol-4-yl)-4-(4-phenylpiperidin-1-yl)butanoic acid
SMILESO=C(O)C(CCN1CCC(c2ccccc2)CC1)c1csc(Br)n1
InChIInChI=1S/C18H21BrN2O2S/c19-18-20-16(12-24-18)15(17(22)23)8-11-21-9-6-14(7-10-21)13-4-2-1-3-5-13/h1-5,12,14-15H,6-11H2,(H,22,23)
InChIKeyNZXVOTQPFQMWLT-UHFFFAOYSA-N
MW409.35 g/mol
LogP4.34
Rot. Bonds6

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

2-(2-bromo-1,3-thiazol-4-yl)-4-(4-phenylpiperidin-1-yl)butanoic acid (PubChem CID 58913418) has the molecular formula C18H21BrN2O2S and a molecular weight of 409.35 g/mol. Its IUPAC name is 2-(2-bromo-1,3-thiazol-4-yl)-4-(4-phenylpiperidin-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(2-bromo-1,3-thiazol-4-yl)-4-(4-phenylpiperidin-1-yl)butanoic acid
PubChem CID58913418
Molecular FormulaC18H21BrN2O2S
Molecular Weight409.35 g/mol
Exact Mass408.05
IUPAC Name2-(2-bromo-1,3-thiazol-4-yl)-4-(4-phenylpiperidin-1-yl)butanoic acid
SMILESO=C(O)C(CCN1CCC(c2ccccc2)CC1)c1csc(Br)n1
InChIInChI=1S/C18H21BrN2O2S/c19-18-20-16(12-24-18)15(17(22)23)8-11-21-9-6-14(7-10-21)13-4-2-1-3-5-13/h1-5,12,14-15H,6-11H2,(H,22,23)
InChIKeyNZXVOTQPFQMWLT-UHFFFAOYSA-N
XLogP4.34
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-1,3-thiazol-4-yl)-4-(4-phenylpiperidin-1-yl)butanoic acid?
The IUPAC name of 2-(2-bromo-1,3-thiazol-4-yl)-4-(4-phenylpiperidin-1-yl)butanoic acid (CID 58913418) is 2-(2-bromo-1,3-thiazol-4-yl)-4-(4-phenylpiperidin-1-yl)butanoic acid.
What is the SMILES notation for 2-(2-bromo-1,3-thiazol-4-yl)-4-(4-phenylpiperidin-1-yl)butanoic acid?
The canonical SMILES for 2-(2-bromo-1,3-thiazol-4-yl)-4-(4-phenylpiperidin-1-yl)butanoic acid is O=C(O)C(CCN1CCC(c2ccccc2)CC1)c1csc(Br)n1.
What is the InChIKey of 2-(2-bromo-1,3-thiazol-4-yl)-4-(4-phenylpiperidin-1-yl)butanoic acid?
The InChIKey is NZXVOTQPFQMWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2S/c19-18-20-16(12-24-18)15(17(22)23)8-11-21-9-6-14(7-10-21)13-4-2-1-3-5-13/h1-5,12,14-15H,6-11H2,(H,22,23).
What are the key properties of 2-(2-bromo-1,3-thiazol-4-yl)-4-(4-phenylpiperidin-1-yl)butanoic acid?
2-(2-bromo-1,3-thiazol-4-yl)-4-(4-phenylpiperidin-1-yl)butanoic acid has a molecular weight of 409.35 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-1,3-thiazol-4-yl)-4-(4-phenylpiperidin-1-yl)butanoic acid is sourced from PubChem (CID 58913418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).