5-(3-aminophenyl)-N-[(3S,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1,3-oxazole-2-carboxamide

C17H20N4O2 — CID 10267681

IUPAC5-(3-aminophenyl)-N-[(3S,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1,3-oxazole-2-carboxamide
SMILESNc1cccc(-c2cnc(C(=O)N[C@H]3C[C@H]4CCN(C4)C3)o2)c1
InChIInChI=1S/C17H20N4O2/c18-13-3-1-2-12(7-13)15-8-19-17(23-15)16(22)20-14-6-11-4-5-21(9-11)10-14/h1-3,7-8,11,14H,4-6,9-10,18H2,(H,20,22)/t11-,14+/m1/s1
InChIKeyXSMPTIXNIOTRML-RISCZKNCSA-N
MW312.37 g/mol
LogP1.75
Rot. Bonds3

About 5-(3-aminophenyl)-N-[(3S,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1,3-oxazole-2-carboxamide

5-(3-aminophenyl)-N-[(3S,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1,3-oxazole-2-carboxamide (PubChem CID 10267681) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-(3-aminophenyl)-N-[(3S,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminophenyl)-N-[(3S,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1,3-oxazole-2-carboxamide
PubChem CID10267681
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name5-(3-aminophenyl)-N-[(3S,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1,3-oxazole-2-carboxamide
SMILESNc1cccc(-c2cnc(C(=O)N[C@H]3C[C@H]4CCN(C4)C3)o2)c1
InChIInChI=1S/C17H20N4O2/c18-13-3-1-2-12(7-13)15-8-19-17(23-15)16(22)20-14-6-11-4-5-21(9-11)10-14/h1-3,7-8,11,14H,4-6,9-10,18H2,(H,20,22)/t11-,14+/m1/s1
InChIKeyXSMPTIXNIOTRML-RISCZKNCSA-N
XLogP1.75
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(1-azabicyclo[3.2.1]octan-3-yl)-5-(4-chlorophenyl)-1,3-oxazole-2-carboxamide
CID 22350338
N-(1-azabicyclo[3.2.1]octan-3-yl)-5-bromo-1,3-oxazole-2-carboxamide
CID 22350688
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-phenyl-1,3-oxazole-2-carboxamide
CID 59923485
5-(3-chlorophenyl)-N-pyrrolidin-3-yl-1,3-oxazole-2-carboxamide
CID 168909393
5-(3-aminophenyl)-N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]furan-2-carboxamide
CID 20815050
N-(1-azabicyclo[3.2.1]octan-3-yl)-5-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide
CID 22350780
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]furo[2,3-c]pyridine-5-carboxamide;hydrochloride
CID 25014728
N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-bromofuro[2,3-c]pyridine-5-carboxamide
CID 66815107
N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
CID 162363607
N-(1-azabicyclo[3.2.1]octan-3-yl)-3H-benzimidazole-5-carboxamide
CID 10308194
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-2-methylfuro[3,2-c]pyridine-6-carboxamide
CID 66814738
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 66814630

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenyl)-N-[(3S,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1,3-oxazole-2-carboxamide?
The IUPAC name of 5-(3-aminophenyl)-N-[(3S,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1,3-oxazole-2-carboxamide (CID 10267681) is 5-(3-aminophenyl)-N-[(3S,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 5-(3-aminophenyl)-N-[(3S,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 5-(3-aminophenyl)-N-[(3S,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1,3-oxazole-2-carboxamide is Nc1cccc(-c2cnc(C(=O)N[C@H]3C[C@H]4CCN(C4)C3)o2)c1.
What is the InChIKey of 5-(3-aminophenyl)-N-[(3S,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1,3-oxazole-2-carboxamide?
The InChIKey is XSMPTIXNIOTRML-RISCZKNCSA-N. The full InChI is InChI=1S/C17H20N4O2/c18-13-3-1-2-12(7-13)15-8-19-17(23-15)16(22)20-14-6-11-4-5-21(9-11)10-14/h1-3,7-8,11,14H,4-6,9-10,18H2,(H,20,22)/t11-,14+/m1/s1.
What are the key properties of 5-(3-aminophenyl)-N-[(3S,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1,3-oxazole-2-carboxamide?
5-(3-aminophenyl)-N-[(3S,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1,3-oxazole-2-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenyl)-N-[(3S,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 10267681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).