N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide

C24H26N4O3 — CID 172666433

IUPACN-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
SMILESCO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NC(=O)c1ccccc1-c1nc(-c2ccccc2)no1
InChIInChI=1S/C24H26N4O3/c1-30-21-12-17-14-25-13-16(17)11-20(21)26-23(29)18-9-5-6-10-19(18)24-27-22(28-31-24)15-7-3-2-4-8-15/h2-10,16-17,20-21,25H,11-14H2,1H3,(H,26,29)/t16-,17+,20-,21-/m0/s1
InChIKeyPTGIRAGFKVJGGQ-JWWGGVBKSA-N
MW418.50 g/mol
LogP3.15
Rot. Bonds5

About N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide

N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide (PubChem CID 172666433) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
PubChem CID172666433
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
SMILESCO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NC(=O)c1ccccc1-c1nc(-c2ccccc2)no1
InChIInChI=1S/C24H26N4O3/c1-30-21-12-17-14-25-13-16(17)11-20(21)26-23(29)18-9-5-6-10-19(18)24-27-22(28-31-24)15-7-3-2-4-8-15/h2-10,16-17,20-21,25H,11-14H2,1H3,(H,26,29)/t16-,17+,20-,21-/m0/s1
InChIKeyPTGIRAGFKVJGGQ-JWWGGVBKSA-N
XLogP3.15
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide with MolForge

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Related Compounds

2-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 135105880
N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-oxo-3H-quinazoline-2-carboxamide
CID 172671264
N-(3-methoxyphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 665357
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylbenzamide
CID 3267440
N-(2-methoxy-5-methylphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50764352
2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbenzamide
CID 3730602
N-tert-butyl-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 3770450
2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbenzamide
CID 3159477
2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbenzamide
CID 2016311
N-propan-2-yl-2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 3159481
N-[2-(aminomethyl)cyclopentyl]-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 119601520
N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 1247975

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide (CID 172666433) is N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide is CO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NC(=O)c1ccccc1-c1nc(-c2ccccc2)no1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide?
The InChIKey is PTGIRAGFKVJGGQ-JWWGGVBKSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-30-21-12-17-14-25-13-16(17)11-20(21)26-23(29)18-9-5-6-10-19(18)24-27-22(28-31-24)15-7-3-2-4-8-15/h2-10,16-17,20-21,25H,11-14H2,1H3,(H,26,29)/t16-,17+,20-,21-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide?
N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide has a molecular weight of 418.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 172666433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).