3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylsulfamoylmethyl)piperidin-1-yl]pyrazine-2-carboxamide

C29H43N7O3S — CID 159998183

IUPAC3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylsulfamoylmethyl)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C4CCN(C5CCCC5)CC4)cc3)n2)C1
InChIInChI=1S/C29H43N7O3S/c1-34(2)40(38,39)20-21-6-5-15-36(19-21)26-18-31-27(28(30)37)29(33-26)32-24-11-9-22(10-12-24)23-13-16-35(17-14-23)25-7-3-4-8-25/h9-12,18,21,23,25H,3-8,13-17,19-20H2,1-2H3,(H2,30,37)(H,32,33)/t21-/m1/s1
InChIKeyOHUUMPIMXVNCPB-OAQYLSRUSA-N
MW569.78 g/mol
LogP3.55
Rot. Bonds9

About 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylsulfamoylmethyl)piperidin-1-yl]pyrazine-2-carboxamide

3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylsulfamoylmethyl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 159998183) has the molecular formula C29H43N7O3S and a molecular weight of 569.78 g/mol. Its IUPAC name is 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylsulfamoylmethyl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylsulfamoylmethyl)piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID159998183
Molecular FormulaC29H43N7O3S
Molecular Weight569.78 g/mol
Exact Mass569.31
IUPAC Name3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylsulfamoylmethyl)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C4CCN(C5CCCC5)CC4)cc3)n2)C1
InChIInChI=1S/C29H43N7O3S/c1-34(2)40(38,39)20-21-6-5-15-36(19-21)26-18-31-27(28(30)37)29(33-26)32-24-11-9-22(10-12-24)23-13-16-35(17-14-23)25-7-3-4-8-25/h9-12,18,21,23,25H,3-8,13-17,19-20H2,1-2H3,(H2,30,37)(H,32,33)/t21-/m1/s1
InChIKeyOHUUMPIMXVNCPB-OAQYLSRUSA-N
XLogP3.55
TPSA124.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.78
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115244
3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114897
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)azepan-1-yl]pyrazine-2-carboxamide
CID 118114936
5-[(3R)-3-aminopiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide;5-[(3R)-3-(cyclohexylcarbamoylamino)piperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
CID 157187349
3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114448
5-[(3R)-3-(cyclohexanecarbonylamino)piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
CID 129156598
3-(4-cyclohexylanilino)-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115170
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
CID 118114674
3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-phenylphenyl)carbamoyl]piperidin-1-yl]pyrazine-2-carboxamide
CID 140731353
5-[3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[4-(1-propanoylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
CID 118114616
3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[3-(naphthalene-2-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115364
3-[4-(1-cyclopentylpiperidin-4-yl)oxyanilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 145201117

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylsulfamoylmethyl)piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylsulfamoylmethyl)piperidin-1-yl]pyrazine-2-carboxamide (CID 159998183) is 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylsulfamoylmethyl)piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylsulfamoylmethyl)piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylsulfamoylmethyl)piperidin-1-yl]pyrazine-2-carboxamide is CN(C)S(=O)(=O)C[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C4CCN(C5CCCC5)CC4)cc3)n2)C1.
What is the InChIKey of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylsulfamoylmethyl)piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is OHUUMPIMXVNCPB-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H43N7O3S/c1-34(2)40(38,39)20-21-6-5-15-36(19-21)26-18-31-27(28(30)37)29(33-26)32-24-11-9-22(10-12-24)23-13-16-35(17-14-23)25-7-3-4-8-25/h9-12,18,21,23,25H,3-8,13-17,19-20H2,1-2H3,(H2,30,37)(H,32,33)/t21-/m1/s1.
What are the key properties of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylsulfamoylmethyl)piperidin-1-yl]pyrazine-2-carboxamide?
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylsulfamoylmethyl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 569.78 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylsulfamoylmethyl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 159998183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).