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

C38H41N5O6S2 — CID 67208732

IUPAC3-[(2R)-2-cyclohexyl-4-[[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCN1CCN(C(=O)c2ccc(-c3ccc(S(=O)(=O)N4CC(=O)N(c5cc(-c6ccccc6)sc5C(=O)O)[C@H](C5CCCCC5)C4)cn3)cc2)CC1
InChIInChI=1S/C38H41N5O6S2/c1-40-18-20-41(21-19-40)37(45)29-14-12-26(13-15-29)31-17-16-30(23-39-31)51(48,49)42-24-33(27-8-4-2-5-9-27)43(35(44)25-42)32-22-34(50-36(32)38(46)47)28-10-6-3-7-11-28/h3,6-7,10-17,22-23,27,33H,2,4-5,8-9,18-21,24-25H2,1H3,(H,46,47)/t33-/m0/s1
InChIKeyOVKYOUZLUWMKSI-XIFFEERXSA-N
MW727.91 g/mol
LogP5.55
Rot. Bonds8

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

3-[(2R)-2-cyclohexyl-4-[[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 67208732) has the molecular formula C38H41N5O6S2 and a molecular weight of 727.91 g/mol. Its IUPAC name is 3-[(2R)-2-cyclohexyl-4-[[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-2-cyclohexyl-4-[[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
PubChem CID67208732
Molecular FormulaC38H41N5O6S2
Molecular Weight727.91 g/mol
Exact Mass727.25
IUPAC Name3-[(2R)-2-cyclohexyl-4-[[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCN1CCN(C(=O)c2ccc(-c3ccc(S(=O)(=O)N4CC(=O)N(c5cc(-c6ccccc6)sc5C(=O)O)[C@H](C5CCCCC5)C4)cn3)cc2)CC1
InChIInChI=1S/C38H41N5O6S2/c1-40-18-20-41(21-19-40)37(45)29-14-12-26(13-15-29)31-17-16-30(23-39-31)51(48,49)42-24-33(27-8-4-2-5-9-27)43(35(44)25-42)32-22-34(50-36(32)38(46)47)28-10-6-3-7-11-28/h3,6-7,10-17,22-23,27,33H,2,4-5,8-9,18-21,24-25H2,1H3,(H,46,47)/t33-/m0/s1
InChIKeyOVKYOUZLUWMKSI-XIFFEERXSA-N
XLogP5.55
TPSA131.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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)-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-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 77241229
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-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 77241193
3-[(2R)-2-cyclohexyl-4-[[6-(1,4-oxazepan-4-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 67208634
3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 66684717
3-[(2R)-2-cyclohexyl-6-oxo-4-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-[(1E,3E,5Z)-hepta-1,3,5-trienyl]thiophene-2-carboxylic acid
CID 152768445
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)-2-cyclohexyl-4-[[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 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) is 3-[(2R)-2-cyclohexyl-4-[[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2R)-2-cyclohexyl-4-[[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2R)-2-cyclohexyl-4-[[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is CN1CCN(C(=O)c2ccc(-c3ccc(S(=O)(=O)N4CC(=O)N(c5cc(-c6ccccc6)sc5C(=O)O)[C@H](C5CCCCC5)C4)cn3)cc2)CC1.
What is the InChIKey of 3-[(2R)-2-cyclohexyl-4-[[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is OVKYOUZLUWMKSI-XIFFEERXSA-N. The full InChI is InChI=1S/C38H41N5O6S2/c1-40-18-20-41(21-19-40)37(45)29-14-12-26(13-15-29)31-17-16-30(23-39-31)51(48,49)42-24-33(27-8-4-2-5-9-27)43(35(44)25-42)32-22-34(50-36(32)38(46)47)28-10-6-3-7-11-28/h3,6-7,10-17,22-23,27,33H,2,4-5,8-9,18-21,24-25H2,1H3,(H,46,47)/t33-/m0/s1.
What are the key properties of 3-[(2R)-2-cyclohexyl-4-[[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
3-[(2R)-2-cyclohexyl-4-[[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 727.91 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-cyclohexyl-4-[[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 67208732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).