2-[3-[1-[4-(1-hydroxypropyl)phenyl]-6-oxopiperidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid

C21H26N2O4S — CID 24767937

IUPAC2-[3-[1-[4-(1-hydroxypropyl)phenyl]-6-oxopiperidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid
SMILESCCC(O)c1ccc(N2C(=O)CCCC2CCCc2ncc(C(=O)O)s2)cc1
InChIInChI=1S/C21H26N2O4S/c1-2-17(24)14-9-11-16(12-10-14)23-15(6-4-8-20(23)25)5-3-7-19-22-13-18(28-19)21(26)27/h9-13,15,17,24H,2-8H2,1H3,(H,26,27)
InChIKeyIVBMWTVVNMBTIR-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.19
Rot. Bonds8

About 2-[3-[1-[4-(1-hydroxypropyl)phenyl]-6-oxopiperidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid

2-[3-[1-[4-(1-hydroxypropyl)phenyl]-6-oxopiperidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 24767937) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[3-[1-[4-(1-hydroxypropyl)phenyl]-6-oxopiperidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[1-[4-(1-hydroxypropyl)phenyl]-6-oxopiperidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid
PubChem CID24767937
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name2-[3-[1-[4-(1-hydroxypropyl)phenyl]-6-oxopiperidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid
SMILESCCC(O)c1ccc(N2C(=O)CCCC2CCCc2ncc(C(=O)O)s2)cc1
InChIInChI=1S/C21H26N2O4S/c1-2-17(24)14-9-11-16(12-10-14)23-15(6-4-8-20(23)25)5-3-7-19-22-13-18(28-19)21(26)27/h9-13,15,17,24H,2-8H2,1H3,(H,26,27)
InChIKeyIVBMWTVVNMBTIR-UHFFFAOYSA-N
XLogP4.19
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[4-(1-hydroxypropyl)phenyl]-6-oxopiperidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-[1-[4-(1-hydroxypropyl)phenyl]-6-oxopiperidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid (CID 24767937) is 2-[3-[1-[4-(1-hydroxypropyl)phenyl]-6-oxopiperidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[1-[4-(1-hydroxypropyl)phenyl]-6-oxopiperidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-[1-[4-(1-hydroxypropyl)phenyl]-6-oxopiperidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid is CCC(O)c1ccc(N2C(=O)CCCC2CCCc2ncc(C(=O)O)s2)cc1.
What is the InChIKey of 2-[3-[1-[4-(1-hydroxypropyl)phenyl]-6-oxopiperidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is IVBMWTVVNMBTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-2-17(24)14-9-11-16(12-10-14)23-15(6-4-8-20(23)25)5-3-7-19-22-13-18(28-19)21(26)27/h9-13,15,17,24H,2-8H2,1H3,(H,26,27).
What are the key properties of 2-[3-[1-[4-(1-hydroxypropyl)phenyl]-6-oxopiperidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid?
2-[3-[1-[4-(1-hydroxypropyl)phenyl]-6-oxopiperidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 402.52 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[4-(1-hydroxypropyl)phenyl]-6-oxopiperidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 24767937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).