5-(4-tert-butylphenyl)-3-(2-cyclohexyl-6-oxopiperidin-1-yl)thiophene-2-carboxylic acid

C26H33NO3S — CID 67208630

IUPAC5-(4-tert-butylphenyl)-3-(2-cyclohexyl-6-oxopiperidin-1-yl)thiophene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2cc(N3C(=O)CCCC3C3CCCCC3)c(C(=O)O)s2)cc1
InChIInChI=1S/C26H33NO3S/c1-26(2,3)19-14-12-18(13-15-19)22-16-21(24(31-22)25(29)30)27-20(10-7-11-23(27)28)17-8-5-4-6-9-17/h12-17,20H,4-11H2,1-3H3,(H,29,30)
InChIKeySWTLDDFGHOQISB-UHFFFAOYSA-N
MW439.62 g/mol
LogP6.88
Rot. Bonds4

About 5-(4-tert-butylphenyl)-3-(2-cyclohexyl-6-oxopiperidin-1-yl)thiophene-2-carboxylic acid

5-(4-tert-butylphenyl)-3-(2-cyclohexyl-6-oxopiperidin-1-yl)thiophene-2-carboxylic acid (PubChem CID 67208630) has the molecular formula C26H33NO3S and a molecular weight of 439.62 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-3-(2-cyclohexyl-6-oxopiperidin-1-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-3-(2-cyclohexyl-6-oxopiperidin-1-yl)thiophene-2-carboxylic acid
PubChem CID67208630
Molecular FormulaC26H33NO3S
Molecular Weight439.62 g/mol
Exact Mass439.22
IUPAC Name5-(4-tert-butylphenyl)-3-(2-cyclohexyl-6-oxopiperidin-1-yl)thiophene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2cc(N3C(=O)CCCC3C3CCCCC3)c(C(=O)O)s2)cc1
InChIInChI=1S/C26H33NO3S/c1-26(2,3)19-14-12-18(13-15-19)22-16-21(24(31-22)25(29)30)27-20(10-7-11-23(27)28)17-8-5-4-6-9-17/h12-17,20H,4-11H2,1-3H3,(H,29,30)
InChIKeySWTLDDFGHOQISB-UHFFFAOYSA-N
XLogP6.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 67208718
3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid
CID 67208717
5-(4-chlorophenyl)-3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]thiophene-2-carboxylic acid
CID 56645611
3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 157362440
3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid
CID 87310425
3-[2-cyclohexyl-6-oxo-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 118292168
3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 66684717
5-tert-butyl-3-(2-cyclohexyl-6-oxopiperazin-1-yl)thiophene-2-carboxylic acid
CID 67208735
3-[2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 77241229
3-[2-cyclohexyl-4-(2-fluorophenyl)sulfanyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 87310424
methyl 3-(2-cyclohexyl-4-hydroxy-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate
CID 66685247
3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 86684770

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-3-(2-cyclohexyl-6-oxopiperidin-1-yl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-tert-butylphenyl)-3-(2-cyclohexyl-6-oxopiperidin-1-yl)thiophene-2-carboxylic acid (CID 67208630) is 5-(4-tert-butylphenyl)-3-(2-cyclohexyl-6-oxopiperidin-1-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-tert-butylphenyl)-3-(2-cyclohexyl-6-oxopiperidin-1-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-tert-butylphenyl)-3-(2-cyclohexyl-6-oxopiperidin-1-yl)thiophene-2-carboxylic acid is CC(C)(C)c1ccc(-c2cc(N3C(=O)CCCC3C3CCCCC3)c(C(=O)O)s2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-3-(2-cyclohexyl-6-oxopiperidin-1-yl)thiophene-2-carboxylic acid?
The InChIKey is SWTLDDFGHOQISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3S/c1-26(2,3)19-14-12-18(13-15-19)22-16-21(24(31-22)25(29)30)27-20(10-7-11-23(27)28)17-8-5-4-6-9-17/h12-17,20H,4-11H2,1-3H3,(H,29,30).
What are the key properties of 5-(4-tert-butylphenyl)-3-(2-cyclohexyl-6-oxopiperidin-1-yl)thiophene-2-carboxylic acid?
5-(4-tert-butylphenyl)-3-(2-cyclohexyl-6-oxopiperidin-1-yl)thiophene-2-carboxylic acid has a molecular weight of 439.62 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-3-(2-cyclohexyl-6-oxopiperidin-1-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 67208630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).