N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-[methyl(propan-2-yl)amino]-1,3-benzoxazole-4-carboxamide

C19H26N4O2 — CID 52941871

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-[methyl(propan-2-yl)amino]-1,3-benzoxazole-4-carboxamide
SMILESCC(C)N(C)c1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIInChI=1S/C19H26N4O2/c1-12(2)22(3)19-21-17-14(5-4-6-16(17)25-19)18(24)20-15-11-23-9-7-13(15)8-10-23/h4-6,12-13,15H,7-11H2,1-3H3,(H,20,24)/t15-/m1/s1
InChIKeyPBZNWDCSSPCDNF-OAHLLOKOSA-N
MW342.44 g/mol
LogP2.50
Rot. Bonds4

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-[methyl(propan-2-yl)amino]-1,3-benzoxazole-4-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-[methyl(propan-2-yl)amino]-1,3-benzoxazole-4-carboxamide (PubChem CID 52941871) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-[methyl(propan-2-yl)amino]-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-[methyl(propan-2-yl)amino]-1,3-benzoxazole-4-carboxamide
PubChem CID52941871
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-[methyl(propan-2-yl)amino]-1,3-benzoxazole-4-carboxamide
SMILESCC(C)N(C)c1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIInChI=1S/C19H26N4O2/c1-12(2)22(3)19-21-17-14(5-4-6-16(17)25-19)18(24)20-15-11-23-9-7-13(15)8-10-23/h4-6,12-13,15H,7-11H2,1-3H3,(H,20,24)/t15-/m1/s1
InChIKeyPBZNWDCSSPCDNF-OAHLLOKOSA-N
XLogP2.50
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-[methyl(propan-2-yl)amino]-1,3-benzoxazole-4-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-[methyl(propan-2-yl)amino]-1,3-benzoxazole-4-carboxamide (CID 52941871) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-[methyl(propan-2-yl)amino]-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-[methyl(propan-2-yl)amino]-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-[methyl(propan-2-yl)amino]-1,3-benzoxazole-4-carboxamide is CC(C)N(C)c1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-[methyl(propan-2-yl)amino]-1,3-benzoxazole-4-carboxamide?
The InChIKey is PBZNWDCSSPCDNF-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-12(2)22(3)19-21-17-14(5-4-6-16(17)25-19)18(24)20-15-11-23-9-7-13(15)8-10-23/h4-6,12-13,15H,7-11H2,1-3H3,(H,20,24)/t15-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-[methyl(propan-2-yl)amino]-1,3-benzoxazole-4-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-[methyl(propan-2-yl)amino]-1,3-benzoxazole-4-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-[methyl(propan-2-yl)amino]-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 52941871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).