(3S)-N-[4-cyano-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

C21H22N8O2 — CID 176940987

IUPAC(3S)-N-[4-cyano-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1nnc(C23CC(C[C@H](C)C2)N3C(=O)Nc2ccc(C#N)c(-c3ncn(C)n3)c2)o1
InChIInChI=1S/C21H22N8O2/c1-12-6-16-9-21(8-12,19-26-25-13(2)31-19)29(16)20(30)24-15-5-4-14(10-22)17(7-15)18-23-11-28(3)27-18/h4-5,7,11-12,16H,6,8-9H2,1-3H3,(H,24,30)/t12-,16?,21?/m0/s1
InChIKeyMXPRBKSXRRDJCX-SKGADJCYSA-N
MW418.46 g/mol
LogP2.98
Rot. Bonds3

About (3S)-N-[4-cyano-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

(3S)-N-[4-cyano-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176940987) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is (3S)-N-[4-cyano-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-cyano-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID176940987
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name(3S)-N-[4-cyano-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1nnc(C23CC(C[C@H](C)C2)N3C(=O)Nc2ccc(C#N)c(-c3ncn(C)n3)c2)o1
InChIInChI=1S/C21H22N8O2/c1-12-6-16-9-21(8-12,19-26-25-13(2)31-19)29(16)20(30)24-15-5-4-14(10-22)17(7-15)18-23-11-28(3)27-18/h4-5,7,11-12,16H,6,8-9H2,1-3H3,(H,24,30)/t12-,16?,21?/m0/s1
InChIKeyMXPRBKSXRRDJCX-SKGADJCYSA-N
XLogP2.98
TPSA125.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-N-[4-cyano-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-cyano-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of (3S)-N-[4-cyano-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176940987) is (3S)-N-[4-cyano-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for (3S)-N-[4-cyano-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for (3S)-N-[4-cyano-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1nnc(C23CC(C[C@H](C)C2)N3C(=O)Nc2ccc(C#N)c(-c3ncn(C)n3)c2)o1.
What is the InChIKey of (3S)-N-[4-cyano-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is MXPRBKSXRRDJCX-SKGADJCYSA-N. The full InChI is InChI=1S/C21H22N8O2/c1-12-6-16-9-21(8-12,19-26-25-13(2)31-19)29(16)20(30)24-15-5-4-14(10-22)17(7-15)18-23-11-28(3)27-18/h4-5,7,11-12,16H,6,8-9H2,1-3H3,(H,24,30)/t12-,16?,21?/m0/s1.
What are the key properties of (3S)-N-[4-cyano-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
(3S)-N-[4-cyano-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-cyano-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176940987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).