methyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate

C12H13N3O3 — CID 110319437

IUPACmethyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate
SMILESCOC(=O)NCc1nnc(-c2cccc(C)c2)o1
InChIInChI=1S/C12H13N3O3/c1-8-4-3-5-9(6-8)11-15-14-10(18-11)7-13-12(16)17-2/h3-6H,7H2,1-2H3,(H,13,16)
InChIKeyYTHBKUHYWUUBJN-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.90
Rot. Bonds3

About methyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate

methyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate (PubChem CID 110319437) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate
PubChem CID110319437
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Namemethyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate
SMILESCOC(=O)NCc1nnc(-c2cccc(C)c2)o1
InChIInChI=1S/C12H13N3O3/c1-8-4-3-5-9(6-8)11-15-14-10(18-11)7-13-12(16)17-2/h3-6H,7H2,1-2H3,(H,13,16)
InChIKeyYTHBKUHYWUUBJN-UHFFFAOYSA-N
XLogP1.90
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 110319409
N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanecarboxamide
CID 110319376
2-chloro-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110319423
2-bromo-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110319392
N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 110319435
N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]morpholine-4-carboxamide
CID 110319445
1-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(4-methylphenyl)sulfonylurea
CID 110319446
N-(2-methoxyethyl)-3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334282
methyl N-[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 110321860
ethyl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-oxoacetate
CID 110320032
N-[2-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-phenoxyacetamide
CID 110321314
2-methoxy-N-[2-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]benzamide
CID 110321299

Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate?
The IUPAC name of methyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate (CID 110319437) is methyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate is COC(=O)NCc1nnc(-c2cccc(C)c2)o1.
What is the InChIKey of methyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate?
The InChIKey is YTHBKUHYWUUBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-4-3-5-9(6-8)11-15-14-10(18-11)7-13-12(16)17-2/h3-6H,7H2,1-2H3,(H,13,16).
What are the key properties of methyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate?
methyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate has a molecular weight of 247.25 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 110319437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).