5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-thiazole-2-carboxylic acid

C22H26N2O4S — CID 67318788

IUPAC5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1ncc(CCCN2C(=O)CCC[C@@H]2/C=C/[C@@H](O)Cc2ccccc2)s1
InChIInChI=1S/C22H26N2O4S/c25-18(14-16-6-2-1-3-7-16)12-11-17-8-4-10-20(26)24(17)13-5-9-19-15-23-21(29-19)22(27)28/h1-3,6-7,11-12,15,17-18,25H,4-5,8-10,13-14H2,(H,27,28)/b12-11+/t17-,18-/m1/s1
InChIKeySJBNHURSZZDPKI-LLSOJIOMSA-N
MW414.53 g/mol
LogP3.31
Rot. Bonds9

About 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-thiazole-2-carboxylic acid

5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 67318788) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-thiazole-2-carboxylic acid
PubChem CID67318788
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1ncc(CCCN2C(=O)CCC[C@@H]2/C=C/[C@@H](O)Cc2ccccc2)s1
InChIInChI=1S/C22H26N2O4S/c25-18(14-16-6-2-1-3-7-16)12-11-17-8-4-10-20(26)24(17)13-5-9-19-15-23-21(29-19)22(27)28/h1-3,6-7,11-12,15,17-18,25H,4-5,8-10,13-14H2,(H,27,28)/b12-11+/t17-,18-/m1/s1
InChIKeySJBNHURSZZDPKI-LLSOJIOMSA-N
XLogP3.31
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-oxazole-2-carboxylic acid
CID 67319911
propan-2-yl 5-[3-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]propyl]thiophene-2-carboxylate
CID 72980776
(6R)-6-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one
CID 11429414
5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,2,5-oxadiazole-2-carboxylic acid
CID 87484019
3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid
CID 89291005
propan-2-yl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate
CID 69020918
propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 123862098
propan-2-yl 7-[2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 69020912
4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid
CID 162281726
5-[3-[(2R)-2-[(E,3S)-3-hydroxy-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90454928
5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
CID 53394003
(5R)-5-[(Z,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
CID 122173128

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-thiazole-2-carboxylic acid (CID 67318788) is 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1ncc(CCCN2C(=O)CCC[C@@H]2/C=C/[C@@H](O)Cc2ccccc2)s1.
What is the InChIKey of 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is SJBNHURSZZDPKI-LLSOJIOMSA-N. The full InChI is InChI=1S/C22H26N2O4S/c25-18(14-16-6-2-1-3-7-16)12-11-17-8-4-10-20(26)24(17)13-5-9-19-15-23-21(29-19)22(27)28/h1-3,6-7,11-12,15,17-18,25H,4-5,8-10,13-14H2,(H,27,28)/b12-11+/t17-,18-/m1/s1.
What are the key properties of 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-thiazole-2-carboxylic acid?
5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 414.53 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 67318788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).