3-[3-[[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]amino]piperidin-1-yl]-2-methylbenzoic acid

C25H26ClN3O3S — CID 67266879

IUPAC3-[3-[[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]amino]piperidin-1-yl]-2-methylbenzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)CNC1CCCN(c2cccc(C(=O)O)c2C)C1
InChIInChI=1S/C25H26ClN3O3S/c1-15-20(25(31)32)6-3-7-21(15)29-12-4-5-19(14-29)27-13-22(30)23-16(2)28-24(33-23)17-8-10-18(26)11-9-17/h3,6-11,19,27H,4-5,12-14H2,1-2H3,(H,31,32)
InChIKeyROVFNJUPTSNBGK-UHFFFAOYSA-N
MW484.02 g/mol
LogP5.22
Rot. Bonds7

About 3-[3-[[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]amino]piperidin-1-yl]-2-methylbenzoic acid

3-[3-[[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]amino]piperidin-1-yl]-2-methylbenzoic acid (PubChem CID 67266879) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is 3-[3-[[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]amino]piperidin-1-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-[[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]amino]piperidin-1-yl]-2-methylbenzoic acid
PubChem CID67266879
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC Name3-[3-[[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]amino]piperidin-1-yl]-2-methylbenzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)CNC1CCCN(c2cccc(C(=O)O)c2C)C1
InChIInChI=1S/C25H26ClN3O3S/c1-15-20(25(31)32)6-3-7-21(15)29-12-4-5-19(14-29)27-13-22(30)23-16(2)28-24(33-23)17-8-10-18(26)11-9-17/h3,6-11,19,27H,4-5,12-14H2,1-2H3,(H,31,32)
InChIKeyROVFNJUPTSNBGK-UHFFFAOYSA-N
XLogP5.22
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]amino]piperidin-1-yl]-2-methylbenzoic acid?
The IUPAC name of 3-[3-[[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]amino]piperidin-1-yl]-2-methylbenzoic acid (CID 67266879) is 3-[3-[[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]amino]piperidin-1-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[3-[[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]amino]piperidin-1-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-[3-[[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]amino]piperidin-1-yl]-2-methylbenzoic acid is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)CNC1CCCN(c2cccc(C(=O)O)c2C)C1.
What is the InChIKey of 3-[3-[[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]amino]piperidin-1-yl]-2-methylbenzoic acid?
The InChIKey is ROVFNJUPTSNBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-15-20(25(31)32)6-3-7-21(15)29-12-4-5-19(14-29)27-13-22(30)23-16(2)28-24(33-23)17-8-10-18(26)11-9-17/h3,6-11,19,27H,4-5,12-14H2,1-2H3,(H,31,32).
What are the key properties of 3-[3-[[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]amino]piperidin-1-yl]-2-methylbenzoic acid?
3-[3-[[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]amino]piperidin-1-yl]-2-methylbenzoic acid has a molecular weight of 484.02 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]amino]piperidin-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 67266879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).