(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C22H30N4O3S — CID 89471950

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCS(=O)(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1
InChIInChI=1S/C22H30N4O3S/c1-30(28,29)26-10-8-17(9-11-26)16-4-2-15(3-5-16)12-20(14-23)25-22(27)21-18-6-7-19(13-18)24-21/h2-5,17-21,24H,6-13H2,1H3,(H,25,27)/t18-,19+,20-,21-/m0/s1
InChIKeyFYUNYGAIIUJKMJ-WOZUAGRISA-N
MW430.57 g/mol
LogP1.52
Rot. Bonds6

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471950) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471950
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCS(=O)(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1
InChIInChI=1S/C22H30N4O3S/c1-30(28,29)26-10-8-17(9-11-26)16-4-2-15(3-5-16)12-20(14-23)25-22(27)21-18-6-7-19(13-18)24-21/h2-5,17-21,24H,6-13H2,1H3,(H,25,27)/t18-,19+,20-,21-/m0/s1
InChIKeyFYUNYGAIIUJKMJ-WOZUAGRISA-N
XLogP1.52
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430713
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471734
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471799
(1R,3S,4S)-N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471813
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(propan-2-ylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471948
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471949
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-propan-2-ylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471951
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(methylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471956
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-propanoylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471957
(1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471958
(1R,3S,4S)-N-[(1S)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471959
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471960

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471950) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CS(=O)(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is FYUNYGAIIUJKMJ-WOZUAGRISA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-30(28,29)26-10-8-17(9-11-26)16-4-2-15(3-5-16)12-20(14-23)25-22(27)21-18-6-7-19(13-18)24-21/h2-5,17-21,24H,6-13H2,1H3,(H,25,27)/t18-,19+,20-,21-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).