N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide

C21H19N3O3 — CID 171347624

IUPACN-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide
SMILESCOc1cccc(-c2noc(CNC(=O)C3C(C)=C3c3ccccc3)n2)c1
InChIInChI=1S/C21H19N3O3/c1-13-18(14-7-4-3-5-8-14)19(13)21(25)22-12-17-23-20(24-27-17)15-9-6-10-16(11-15)26-2/h3-11,19H,12H2,1-2H3,(H,22,25)
InChIKeyIINVNSHMTBHTQU-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.46
Rot. Bonds6

About N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide

N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide (PubChem CID 171347624) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide
PubChem CID171347624
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC NameN-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide
SMILESCOc1cccc(-c2noc(CNC(=O)C3C(C)=C3c3ccccc3)n2)c1
InChIInChI=1S/C21H19N3O3/c1-13-18(14-7-4-3-5-8-14)19(13)21(25)22-12-17-23-20(24-27-17)15-9-6-10-16(11-15)26-2/h3-11,19H,12H2,1-2H3,(H,22,25)
InChIKeyIINVNSHMTBHTQU-UHFFFAOYSA-N
XLogP3.46
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide?
The IUPAC name of N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide (CID 171347624) is N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide.
What is the SMILES notation for N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide?
The canonical SMILES for N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide is COc1cccc(-c2noc(CNC(=O)C3C(C)=C3c3ccccc3)n2)c1.
What is the InChIKey of N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide?
The InChIKey is IINVNSHMTBHTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-13-18(14-7-4-3-5-8-14)19(13)21(25)22-12-17-23-20(24-27-17)15-9-6-10-16(11-15)26-2/h3-11,19H,12H2,1-2H3,(H,22,25).
What are the key properties of N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide?
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide is sourced from PubChem (CID 171347624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).