N-[(3R)-1-[6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]piperidin-3-yl]ethanesulfonamide

C27H40N6O2S — CID 152707506

IUPACN-[(3R)-1-[6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]piperidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1CCCN(c2cncc(Nc3ccc(C4CCN(C5CCCC5)CC4)cc3)n2)C1
InChIInChI=1S/C27H40N6O2S/c1-2-36(34,35)31-24-6-5-15-33(20-24)27-19-28-18-26(30-27)29-23-11-9-21(10-12-23)22-13-16-32(17-14-22)25-7-3-4-8-25/h9-12,18-19,22,24-25,31H,2-8,13-17,20H2,1H3,(H,29,30)/t24-/m1/s1
InChIKeyZSWYHBXSXUMYOD-XMMPIXPASA-N
MW512.72 g/mol
LogP4.25
Rot. Bonds8

About N-[(3R)-1-[6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]piperidin-3-yl]ethanesulfonamide

N-[(3R)-1-[6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]piperidin-3-yl]ethanesulfonamide (PubChem CID 152707506) has the molecular formula C27H40N6O2S and a molecular weight of 512.72 g/mol. Its IUPAC name is N-[(3R)-1-[6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]piperidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]piperidin-3-yl]ethanesulfonamide
PubChem CID152707506
Molecular FormulaC27H40N6O2S
Molecular Weight512.72 g/mol
Exact Mass512.29
IUPAC NameN-[(3R)-1-[6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]piperidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1CCCN(c2cncc(Nc3ccc(C4CCN(C5CCCC5)CC4)cc3)n2)C1
InChIInChI=1S/C27H40N6O2S/c1-2-36(34,35)31-24-6-5-15-33(20-24)27-19-28-18-26(30-27)29-23-11-9-21(10-12-23)22-13-16-32(17-14-22)25-7-3-4-8-25/h9-12,18-19,22,24-25,31H,2-8,13-17,20H2,1H3,(H,29,30)/t24-/m1/s1
InChIKeyZSWYHBXSXUMYOD-XMMPIXPASA-N
XLogP4.25
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.72
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1,1-dimethyl-3-[(3R)-1-[6-[4-[1-(oxan-4-yl)piperidin-4-yl]anilino]pyrazin-2-yl]piperidin-3-yl]urea
CID 150002717
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115244
2-[methyl-[[(3R)-1-[6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]amino]amino]acetaldehyde
CID 174973938
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylsulfamoylmethyl)piperidin-1-yl]pyrazine-2-carboxamide
CID 159998183
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)azepan-1-yl]pyrazine-2-carboxamide
CID 118114936
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-[(5-fluoropyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
CID 118114674
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
5-[(3R)-3-(cyclohexanecarbonylamino)piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
CID 129156598
N-(1-cyclopentylpiperidin-4-yl)ethanesulfonamide
CID 110752084
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-4-ethyl-5-(3-formamidopiperidin-1-yl)pyridine-2-carboxamide
CID 123711559
3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114448

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]piperidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(3R)-1-[6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]piperidin-3-yl]ethanesulfonamide (CID 152707506) is N-[(3R)-1-[6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]piperidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3R)-1-[6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]piperidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(3R)-1-[6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]piperidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1CCCN(c2cncc(Nc3ccc(C4CCN(C5CCCC5)CC4)cc3)n2)C1.
What is the InChIKey of N-[(3R)-1-[6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]piperidin-3-yl]ethanesulfonamide?
The InChIKey is ZSWYHBXSXUMYOD-XMMPIXPASA-N. The full InChI is InChI=1S/C27H40N6O2S/c1-2-36(34,35)31-24-6-5-15-33(20-24)27-19-28-18-26(30-27)29-23-11-9-21(10-12-23)22-13-16-32(17-14-22)25-7-3-4-8-25/h9-12,18-19,22,24-25,31H,2-8,13-17,20H2,1H3,(H,29,30)/t24-/m1/s1.
What are the key properties of N-[(3R)-1-[6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]piperidin-3-yl]ethanesulfonamide?
N-[(3R)-1-[6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]piperidin-3-yl]ethanesulfonamide has a molecular weight of 512.72 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]piperidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 152707506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).