2-[2-(1-acetyl-4-phenylpiperidin-4-yl)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid

C24H23ClN2O3S — CID 46229939

IUPAC2-[2-(1-acetyl-4-phenylpiperidin-4-yl)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCC(=O)N1CCC(c2ccccc2)(c2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)CC1
InChIInChI=1S/C24H23ClN2O3S/c1-16(28)27-13-11-24(12-14-27,18-5-3-2-4-6-18)23-26-22(20(31-23)15-21(29)30)17-7-9-19(25)10-8-17/h2-10H,11-15H2,1H3,(H,29,30)
InChIKeyKCGZQDCIVWKSRJ-UHFFFAOYSA-N
MW454.98 g/mol
LogP5.02
Rot. Bonds5

About 2-[2-(1-acetyl-4-phenylpiperidin-4-yl)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid

2-[2-(1-acetyl-4-phenylpiperidin-4-yl)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229939) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is 2-[2-(1-acetyl-4-phenylpiperidin-4-yl)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1-acetyl-4-phenylpiperidin-4-yl)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID46229939
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC Name2-[2-(1-acetyl-4-phenylpiperidin-4-yl)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCC(=O)N1CCC(c2ccccc2)(c2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)CC1
InChIInChI=1S/C24H23ClN2O3S/c1-16(28)27-13-11-24(12-14-27,18-5-3-2-4-6-18)23-26-22(20(31-23)15-21(29)30)17-7-9-19(25)10-8-17/h2-10H,11-15H2,1H3,(H,29,30)
InChIKeyKCGZQDCIVWKSRJ-UHFFFAOYSA-N
XLogP5.02
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-acetyl-4-phenylpiperidin-4-yl)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(1-acetyl-4-phenylpiperidin-4-yl)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid (CID 46229939) is 2-[2-(1-acetyl-4-phenylpiperidin-4-yl)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(1-acetyl-4-phenylpiperidin-4-yl)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(1-acetyl-4-phenylpiperidin-4-yl)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid is CC(=O)N1CCC(c2ccccc2)(c2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)CC1.
What is the InChIKey of 2-[2-(1-acetyl-4-phenylpiperidin-4-yl)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is KCGZQDCIVWKSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-16(28)27-13-11-24(12-14-27,18-5-3-2-4-6-18)23-26-22(20(31-23)15-21(29)30)17-7-9-19(25)10-8-17/h2-10H,11-15H2,1H3,(H,29,30).
What are the key properties of 2-[2-(1-acetyl-4-phenylpiperidin-4-yl)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-(1-acetyl-4-phenylpiperidin-4-yl)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 454.98 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-acetyl-4-phenylpiperidin-4-yl)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).