(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

C24H34N4O3S — CID 89471951

IUPAC(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
SMILESCC(C)S(=O)(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1
InChIInChI=1S/C24H34N4O3S/c1-16(2)32(30,31)28-11-9-19(10-12-28)18-5-3-17(4-6-18)13-22(15-25)27-24(29)23-20-7-8-21(14-20)26-23/h3-6,16,19-23,26H,7-14H2,1-2H3,(H,27,29)/t20-,21+,22-,23-/m0/s1
InChIKeyZKMCOPRLEDJKIQ-BJESRGMDSA-N
MW458.63 g/mol
LogP2.30
Rot. Bonds7

About (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

(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 (PubChem CID 89471951) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89471951
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC Name(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
SMILESCC(C)S(=O)(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1
InChIInChI=1S/C24H34N4O3S/c1-16(2)32(30,31)28-11-9-19(10-12-28)18-5-3-17(4-6-18)13-22(15-25)27-24(29)23-20-7-8-21(14-20)26-23/h3-6,16,19-23,26H,7-14H2,1-2H3,(H,27,29)/t20-,21+,22-,23-/m0/s1
InChIKeyZKMCOPRLEDJKIQ-BJESRGMDSA-N
XLogP2.30
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)S(=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-propan-2-ylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is ZKMCOPRLEDJKIQ-BJESRGMDSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-16(2)32(30,31)28-11-9-19(10-12-28)18-5-3-17(4-6-18)13-22(15-25)27-24(29)23-20-7-8-21(14-20)26-23/h3-6,16,19-23,26H,7-14H2,1-2H3,(H,27,29)/t20-,21+,22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.63 g/mol, XLogP of 2.30, 7 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-propan-2-ylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).