3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

C26H26ClN3O5S2 — CID 86684770

IUPAC3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CN(S(=O)(=O)c2ccc(Cl)nc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C26H26ClN3O5S2/c27-23-12-11-19(14-28-23)37(34,35)29-15-21(17-7-3-1-4-8-17)30(24(31)16-29)20-13-22(36-25(20)26(32)33)18-9-5-2-6-10-18/h2,5-6,9-14,17,21H,1,3-4,7-8,15-16H2,(H,32,33)/t21-/m0/s1
InChIKeyWEZOIGOXMWUNLS-NRFANRHFSA-N
MW560.10 g/mol
LogP5.15
Rot. Bonds6

About 3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 86684770) has the molecular formula C26H26ClN3O5S2 and a molecular weight of 560.10 g/mol. Its IUPAC name is 3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
PubChem CID86684770
Molecular FormulaC26H26ClN3O5S2
Molecular Weight560.10 g/mol
Exact Mass559.10
IUPAC Name3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CN(S(=O)(=O)c2ccc(Cl)nc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C26H26ClN3O5S2/c27-23-12-11-19(14-28-23)37(34,35)29-15-21(17-7-3-1-4-8-17)30(24(31)16-29)20-13-22(36-25(20)26(32)33)18-9-5-2-6-10-18/h2,5-6,9-14,17,21H,1,3-4,7-8,15-16H2,(H,32,33)/t21-/m0/s1
InChIKeyWEZOIGOXMWUNLS-NRFANRHFSA-N
XLogP5.15
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.10
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(2R)-2-cyclohexyl-6-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 56644998
3-[2-cyclohexyl-6-oxo-4-[(6-pyrimidin-5-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 66684667
3-[2-cyclohexyl-4-[[6-(diethylamino)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 66683950
3-[(2R)-4-[[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 71235957
3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 56645400
3-[(2R)-2-cyclohexyl-4-[[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 159061851
3-[2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 77241229
3-[(2R)-2-cyclohexyl-4-[[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 67208732
3-[2-cyclohexyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 77241193
3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 66684717
3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 146842102
3-[2-cyclohexyl-4-[[6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 123719680

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (CID 86684770) is 3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CN(S(=O)(=O)c2ccc(Cl)nc2)C[C@H]1C1CCCCC1.
What is the InChIKey of 3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is WEZOIGOXMWUNLS-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26ClN3O5S2/c27-23-12-11-19(14-28-23)37(34,35)29-15-21(17-7-3-1-4-8-17)30(24(31)16-29)20-13-22(36-25(20)26(32)33)18-9-5-2-6-10-18/h2,5-6,9-14,17,21H,1,3-4,7-8,15-16H2,(H,32,33)/t21-/m0/s1.
What are the key properties of 3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 560.10 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 86684770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).