N'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide

C21H30N4O4S — CID 56505559

IUPACN'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide
SMILESCCCS(=O)(=O)N1CCC(NC(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1
InChIInChI=1S/C21H30N4O4S/c1-2-17-30(28,29)24-15-11-18(12-16-24)23-20(26)9-10-21(27)25(14-6-13-22)19-7-4-3-5-8-19/h3-5,7-8,18H,2,6,9-12,14-17H2,1H3,(H,23,26)
InChIKeyPHASIIDNQANKCZ-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.03
Rot. Bonds10

About N'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide

N'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide (PubChem CID 56505559) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide
PubChem CID56505559
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC NameN'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide
SMILESCCCS(=O)(=O)N1CCC(NC(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1
InChIInChI=1S/C21H30N4O4S/c1-2-17-30(28,29)24-15-11-18(12-16-24)23-20(26)9-10-21(27)25(14-6-13-22)19-7-4-3-5-8-19/h3-5,7-8,18H,2,6,9-12,14-17H2,1H3,(H,23,26)
InChIKeyPHASIIDNQANKCZ-UHFFFAOYSA-N
XLogP2.03
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(2-cyanoethyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-N'-phenylbutanediamide
CID 56577805
N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide
CID 56505702
N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide
CID 56577959
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56515823
N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide
CID 56540825
N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide
CID 56515980
4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid
CID 60940483
tert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate
CID 56513571
N-(1-butylsulfonylpiperidin-4-yl)-3-phenylpropanamide
CID 108561858
1-(2-cyanoethyl)-3-cyclobutyl-1-phenylurea
CID 116654007
N-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56516478
N-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropanamide
CID 33220250

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide (CID 56505559) is N'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide is CCCS(=O)(=O)N1CCC(NC(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1.
What is the InChIKey of N'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide?
The InChIKey is PHASIIDNQANKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-2-17-30(28,29)24-15-11-18(12-16-24)23-20(26)9-10-21(27)25(14-6-13-22)19-7-4-3-5-8-19/h3-5,7-8,18H,2,6,9-12,14-17H2,1H3,(H,23,26).
What are the key properties of N'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide?
N'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide has a molecular weight of 434.56 g/mol, XLogP of 2.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide is sourced from PubChem (CID 56505559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).