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

C23H32N4O3S — CID 71535066

IUPAC(1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCS(=O)(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4CC[C@H]3C4)cc2)CC1
InChIInChI=1S/C23H32N4O3S/c1-2-31(29,30)27-11-9-18(10-12-27)17-5-3-16(4-6-17)13-21(15-24)26-23(28)22-19-7-8-20(14-19)25-22/h3-6,18-22,25H,2,7-14H2,1H3,(H,26,28)/t19-,20-,21-,22-/m0/s1
InChIKeyYDEOJJCURXXCIU-CMOCDZPBSA-N
MW444.60 g/mol
LogP1.91
Rot. Bonds7

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

(1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 71535066) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is (1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID71535066
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name(1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCS(=O)(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4CC[C@H]3C4)cc2)CC1
InChIInChI=1S/C23H32N4O3S/c1-2-31(29,30)27-11-9-18(10-12-27)17-5-3-16(4-6-17)13-21(15-24)26-23(28)22-19-7-8-20(14-19)25-22/h3-6,18-22,25H,2,7-14H2,1H3,(H,26,28)/t19-,20-,21-,22-/m0/s1
InChIKeyYDEOJJCURXXCIU-CMOCDZPBSA-N
XLogP1.91
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 71535066) is (1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CCS(=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 (1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is YDEOJJCURXXCIU-CMOCDZPBSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-2-31(29,30)27-11-9-18(10-12-27)17-5-3-16(4-6-17)13-21(15-24)26-23(28)22-19-7-8-20(14-19)25-22/h3-6,18-22,25H,2,7-14H2,1H3,(H,26,28)/t19-,20-,21-,22-/m0/s1.
What are the key properties of (1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 71535066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).