N-methoxy-N-(oxan-4-ylmethyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

C21H29N3O4 — CID 100748998

IUPACN-methoxy-N-(oxan-4-ylmethyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCON(CC1CCOCC1)C(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1
InChIInChI=1S/C21H29N3O4/c1-15(2)17-4-6-18(7-5-17)21-22-19(28-23-21)8-9-20(25)24(26-3)14-16-10-12-27-13-11-16/h4-7,15-16H,8-14H2,1-3H3
InChIKeyJWEJAEJSGFMPIL-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.61
Rot. Bonds8

About N-methoxy-N-(oxan-4-ylmethyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-methoxy-N-(oxan-4-ylmethyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 100748998) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-methoxy-N-(oxan-4-ylmethyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-methoxy-N-(oxan-4-ylmethyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID100748998
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC NameN-methoxy-N-(oxan-4-ylmethyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCON(CC1CCOCC1)C(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1
InChIInChI=1S/C21H29N3O4/c1-15(2)17-4-6-18(7-5-17)21-22-19(28-23-21)8-9-20(25)24(26-3)14-16-10-12-27-13-11-16/h4-7,15-16H,8-14H2,1-3H3
InChIKeyJWEJAEJSGFMPIL-UHFFFAOYSA-N
XLogP3.61
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methoxy-N-methyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46577796
N-methyl-N-piperidin-4-yl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119442118
N-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-3-ylmethyl)propanamide
CID 51082586
methyl 3-[2-methylpropyl-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate
CID 55820741
1-[(2S)-2-methylpyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 95782745
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 35347663
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119410427
1-[4-(1-aminoethyl)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119517934
6-methyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-3-carboxylic acid
CID 122114141
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 56511752
N-(2-oxoazepan-3-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 75414800
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 18148189

Frequently Asked Questions

What is the IUPAC name of N-methoxy-N-(oxan-4-ylmethyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-methoxy-N-(oxan-4-ylmethyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 100748998) is N-methoxy-N-(oxan-4-ylmethyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-methoxy-N-(oxan-4-ylmethyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-methoxy-N-(oxan-4-ylmethyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is CON(CC1CCOCC1)C(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1.
What is the InChIKey of N-methoxy-N-(oxan-4-ylmethyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is JWEJAEJSGFMPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-15(2)17-4-6-18(7-5-17)21-22-19(28-23-21)8-9-20(25)24(26-3)14-16-10-12-27-13-11-16/h4-7,15-16H,8-14H2,1-3H3.
What are the key properties of N-methoxy-N-(oxan-4-ylmethyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-methoxy-N-(oxan-4-ylmethyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 387.48 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N-(oxan-4-ylmethyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 100748998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).