5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid

C24H31NO5S — CID 74109136

IUPAC5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
SMILESCCCCCC(O)c1ccc(N2C(=O)CCCC2COCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C24H31NO5S/c1-2-3-4-7-21(26)17-9-11-18(12-10-17)25-19(6-5-8-23(25)27)15-30-16-20-13-14-22(31-20)24(28)29/h9-14,19,21,26H,2-8,15-16H2,1H3,(H,28,29)
InChIKeyHRXIVEIAHKZLDD-UHFFFAOYSA-N
MW445.58 g/mol
LogP5.16
Rot. Bonds11

About 5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid

5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid (PubChem CID 74109136) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is 5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
PubChem CID74109136
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
SMILESCCCCCC(O)c1ccc(N2C(=O)CCCC2COCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C24H31NO5S/c1-2-3-4-7-21(26)17-9-11-18(12-10-17)25-19(6-5-8-23(25)27)15-30-16-20-13-14-22(31-20)24(28)29/h9-14,19,21,26H,2-8,15-16H2,1H3,(H,28,29)
InChIKeyHRXIVEIAHKZLDD-UHFFFAOYSA-N
XLogP5.16
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Simenepag Isopropyl
CID 46902081
5-[[(2R)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 11855865
5-(3-{(S)-1-[4-(1-hydroxyhexyl)-phenyl]-5-oxo-pyrrolidin-2-yl}-propyl)-thiophene-2-carboxylic acid
CID 11855868
5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 16725337
Aganepag Isopropyl
CID 46928007
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate
CID 4828912
2-(Diethylamino)ethyl 4-{5-ethyl-4-oxo-4H,5H-thieno[3,2-C]quinoline-2-amido}benzoate
CID 16008730
5-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 11502897
5-[[(2R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 11855325
5-[[(2R)-1-[4-(1-hydroxypentyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 11855594
5-[[(2R)-1-[4-(1-hydroxybutyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 11855866
5-[[(2R)-1-[4-(1-hydroxypropyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 11855867

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid (CID 74109136) is 5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid is CCCCCC(O)c1ccc(N2C(=O)CCCC2COCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The InChIKey is HRXIVEIAHKZLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-2-3-4-7-21(26)17-9-11-18(12-10-17)25-19(6-5-8-23(25)27)15-30-16-20-13-14-22(31-20)24(28)29/h9-14,19,21,26H,2-8,15-16H2,1H3,(H,28,29).
What are the key properties of 5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid has a molecular weight of 445.58 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 74109136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).