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

C24H31NO5S — CID 68580277

IUPAC5-[(R)-[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]-methoxymethyl]thiophene-2-carboxylic acid
SMILESCCCCCC(O)c1ccc(N2C(=O)CCCC2[C@@H](OC)c2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C24H31NO5S/c1-3-4-5-8-19(26)16-10-12-17(13-11-16)25-18(7-6-9-22(25)27)23(30-2)20-14-15-21(31-20)24(28)29/h10-15,18-19,23,26H,3-9H2,1-2H3,(H,28,29)/t18?,19?,23-/m1/s1
InChIKeyYOKKOGDEEMVDCY-MTNXOHHFSA-N
MW445.58 g/mol
LogP5.33
Rot. Bonds10

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

5-[(R)-[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]-methoxymethyl]thiophene-2-carboxylic acid (PubChem CID 68580277) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is 5-[(R)-[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]-methoxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(R)-[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]-methoxymethyl]thiophene-2-carboxylic acid
PubChem CID68580277
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name5-[(R)-[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]-methoxymethyl]thiophene-2-carboxylic acid
SMILESCCCCCC(O)c1ccc(N2C(=O)CCCC2[C@@H](OC)c2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C24H31NO5S/c1-3-4-5-8-19(26)16-10-12-17(13-11-16)25-18(7-6-9-22(25)27)23(30-2)20-14-15-21(31-20)24(28)29/h10-15,18-19,23,26H,3-9H2,1-2H3,(H,28,29)/t18?,19?,23-/m1/s1
InChIKeyYOKKOGDEEMVDCY-MTNXOHHFSA-N
XLogP5.33
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

propan-2-yl 5-[[1-[4-[(1S)-1-hydroxyheptyl]phenyl]-5-oxopyrrolidin-2-yl]-methoxymethyl]thiophene-2-carboxylate
CID 69056439
5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 74109136
5-[(R)-[4-(1-hydroxyhexyl)phenyl]-[(6-oxopiperidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid
CID 68580281
5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 16725337
5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid
CID 77246132
methyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate
CID 76650551
(5R)-1-[4-(1-hydroxyhexyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one
CID 70970630
5-[3-[3-[4-(1-hydroxyhexyl)phenyl]-2,5-dioxoimidazolidin-4-yl]propyl]thiophene-2-carboxylic acid;methane
CID 159072984
5-[3-[(2R)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-4-oxo-1,3-oxazolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-3-[4-[(1R)-1-hydroxyhexyl]phenyl]-4-oxo-1,3-oxazolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-4-oxo-1,3-oxazolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-3-[4-[(1R)-1-hydroxyhexyl]phenyl]-4-oxo-1,3-oxazolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-3-[4-[(1R)-1-hydroxyhexyl]phenyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 162033713
propyl 5-[3-[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
CID 70660624
2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 68903654
2-[3-[1-[4-(1-hydroxypropyl)phenyl]-6-oxopiperidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid
CID 24767937

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]-methoxymethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(R)-[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]-methoxymethyl]thiophene-2-carboxylic acid (CID 68580277) is 5-[(R)-[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]-methoxymethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(R)-[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]-methoxymethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(R)-[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]-methoxymethyl]thiophene-2-carboxylic acid is CCCCCC(O)c1ccc(N2C(=O)CCCC2[C@@H](OC)c2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[(R)-[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]-methoxymethyl]thiophene-2-carboxylic acid?
The InChIKey is YOKKOGDEEMVDCY-MTNXOHHFSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-3-4-5-8-19(26)16-10-12-17(13-11-16)25-18(7-6-9-22(25)27)23(30-2)20-14-15-21(31-20)24(28)29/h10-15,18-19,23,26H,3-9H2,1-2H3,(H,28,29)/t18?,19?,23-/m1/s1.
What are the key properties of 5-[(R)-[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]-methoxymethyl]thiophene-2-carboxylic acid?
5-[(R)-[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 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]-methoxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68580277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).