N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide

C19H23N3O2 — CID 100845880

IUPACN-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N[C@@H]3CCN4CCCC[C@@H]34)on2)cc1
InChIInChI=1S/C19H23N3O2/c1-13-5-7-14(8-6-13)16-12-18(24-21-16)19(23)20-15-9-11-22-10-3-2-4-17(15)22/h5-8,12,15,17H,2-4,9-11H2,1H3,(H,20,23)/t15-,17+/m1/s1
InChIKeyORQXTCRBAHFMIR-WBVHZDCISA-N
MW325.41 g/mol
LogP3.01
Rot. Bonds3

About N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide

N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide (PubChem CID 100845880) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
PubChem CID100845880
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC NameN-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N[C@@H]3CCN4CCCC[C@@H]34)on2)cc1
InChIInChI=1S/C19H23N3O2/c1-13-5-7-14(8-6-13)16-12-18(24-21-16)19(23)20-15-9-11-22-10-3-2-4-17(15)22/h5-8,12,15,17H,2-4,9-11H2,1H3,(H,20,23)/t15-,17+/m1/s1
InChIKeyORQXTCRBAHFMIR-WBVHZDCISA-N
XLogP3.01
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide (CID 100845880) is N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)N[C@@H]3CCN4CCCC[C@@H]34)on2)cc1.
What is the InChIKey of N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide?
The InChIKey is ORQXTCRBAHFMIR-WBVHZDCISA-N. The full InChI is InChI=1S/C19H23N3O2/c1-13-5-7-14(8-6-13)16-12-18(24-21-16)19(23)20-15-9-11-22-10-3-2-4-17(15)22/h5-8,12,15,17H,2-4,9-11H2,1H3,(H,20,23)/t15-,17+/m1/s1.
What are the key properties of N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide?
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide has a molecular weight of 325.41 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 100845880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).