3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylic acid

C22H25NO3S — CID 56644784

IUPAC3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CCCC1C1CCCCC1
InChIInChI=1S/C22H25NO3S/c24-20-13-7-12-17(15-8-3-1-4-9-15)23(20)18-14-19(27-21(18)22(25)26)16-10-5-2-6-11-16/h2,5-6,10-11,14-15,17H,1,3-4,7-9,12-13H2,(H,25,26)
InChIKeyKAPWHHHAQNZOTM-UHFFFAOYSA-N
MW383.51 g/mol
LogP5.58
Rot. Bonds4

About 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylic acid

3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylic acid (PubChem CID 56644784) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylic acid
PubChem CID56644784
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CCCC1C1CCCCC1
InChIInChI=1S/C22H25NO3S/c24-20-13-7-12-17(15-8-3-1-4-9-15)23(20)18-14-19(27-21(18)22(25)26)16-10-5-2-6-11-16/h2,5-6,10-11,14-15,17H,1,3-4,7-9,12-13H2,(H,25,26)
InChIKeyKAPWHHHAQNZOTM-UHFFFAOYSA-N
XLogP5.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.51
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-{isopropyl[(Trans-4-Methylcyclohexyl)carbonyl]amino}-5-Phenylthiophene-2-Carboxylic Acid
CID 503536
Vch759;vch 759
CID 53318955
5-(3,3-Dimethylbut-1-Yn-1-Yl)-3-{[(Trans-4-Methylcyclohexyl)carbonyl](Propan-2-Yl)amino}thiophene-2-Carboxylic Acid
CID 11653976
3-(Isopropyl(4-Methylbenzoyl)Amino)-5-Phenylthiophene-2-Carboxylic Acid
CID 503535
2-(N-methylthiophene-2-amido)benzoic acid
CID 750789
3-[(2r)-2-Cyclohexyl-5-Oxopyrrolidin-1-Yl]-5-Phenylthiophene-2-Carboxylic Acid
CID 77620546
3-[(4-Hydroxy-cyclohexyl)-(4-methyl-cyclohexanecarbonyl)-amino]-5-phenyl-thiophene-2-carboxylic acid
CID 10455984
5-(3-Methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 11610492
VCH-916 free acid(1200133-34-1 free base)
CID 11963194
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
CID 24988613
3-[(2S)-2-cyclohexyl-5-oxopyrrolidin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 56644575
3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56644788

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylic acid (CID 56644784) is 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CCCC1C1CCCCC1.
What is the InChIKey of 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylic acid?
The InChIKey is KAPWHHHAQNZOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c24-20-13-7-12-17(15-8-3-1-4-9-15)23(20)18-14-19(27-21(18)22(25)26)16-10-5-2-6-11-16/h2,5-6,10-11,14-15,17H,1,3-4,7-9,12-13H2,(H,25,26).
What are the key properties of 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylic acid?
3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylic acid has a molecular weight of 383.51 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 56644784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).