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

C30H36N4O5S2 — CID 66683950

IUPAC3-[2-cyclohexyl-4-[[6-(diethylamino)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCCN(CC)c1ccc(S(=O)(=O)N2CC(=O)N(c3cc(-c4ccccc4)sc3C(=O)O)C(C3CCCCC3)C2)cn1
InChIInChI=1S/C30H36N4O5S2/c1-3-32(4-2)27-16-15-23(18-31-27)41(38,39)33-19-25(21-11-7-5-8-12-21)34(28(35)20-33)24-17-26(40-29(24)30(36)37)22-13-9-6-10-14-22/h6,9-10,13-18,21,25H,3-5,7-8,11-12,19-20H2,1-2H3,(H,36,37)
InChIKeyQEUCHHVZZNWSAY-UHFFFAOYSA-N
MW596.78 g/mol
LogP5.34
Rot. Bonds9

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

3-[2-cyclohexyl-4-[[6-(diethylamino)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 66683950) has the molecular formula C30H36N4O5S2 and a molecular weight of 596.78 g/mol. Its IUPAC name is 3-[2-cyclohexyl-4-[[6-(diethylamino)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-cyclohexyl-4-[[6-(diethylamino)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
PubChem CID66683950
Molecular FormulaC30H36N4O5S2
Molecular Weight596.78 g/mol
Exact Mass596.21
IUPAC Name3-[2-cyclohexyl-4-[[6-(diethylamino)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCCN(CC)c1ccc(S(=O)(=O)N2CC(=O)N(c3cc(-c4ccccc4)sc3C(=O)O)C(C3CCCCC3)C2)cn1
InChIInChI=1S/C30H36N4O5S2/c1-3-32(4-2)27-16-15-23(18-31-27)41(38,39)33-19-25(21-11-7-5-8-12-21)34(28(35)20-33)24-17-26(40-29(24)30(36)37)22-13-9-6-10-14-22/h6,9-10,13-18,21,25H,3-5,7-8,11-12,19-20H2,1-2H3,(H,36,37)
InChIKeyQEUCHHVZZNWSAY-UHFFFAOYSA-N
XLogP5.34
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-cyclohexyl-4-[[6-(diethylamino)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid with MolForge

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Related Compounds

3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 86684770
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-[(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-[(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-[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-[(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-(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-[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-[2-cyclohexyl-4-[[6-(diethylamino)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[2-cyclohexyl-4-[[6-(diethylamino)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (CID 66683950) is 3-[2-cyclohexyl-4-[[6-(diethylamino)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-cyclohexyl-4-[[6-(diethylamino)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-cyclohexyl-4-[[6-(diethylamino)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is CCN(CC)c1ccc(S(=O)(=O)N2CC(=O)N(c3cc(-c4ccccc4)sc3C(=O)O)C(C3CCCCC3)C2)cn1.
What is the InChIKey of 3-[2-cyclohexyl-4-[[6-(diethylamino)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is QEUCHHVZZNWSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5S2/c1-3-32(4-2)27-16-15-23(18-31-27)41(38,39)33-19-25(21-11-7-5-8-12-21)34(28(35)20-33)24-17-26(40-29(24)30(36)37)22-13-9-6-10-14-22/h6,9-10,13-18,21,25H,3-5,7-8,11-12,19-20H2,1-2H3,(H,36,37).
What are the key properties of 3-[2-cyclohexyl-4-[[6-(diethylamino)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
3-[2-cyclohexyl-4-[[6-(diethylamino)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 596.78 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclohexyl-4-[[6-(diethylamino)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 66683950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).