N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,3-benzodioxole-5-carboxamide

C19H17N3O4 — CID 110322203

IUPACN-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1nnc(C(Cc2ccccc2)NC(=O)c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C19H17N3O4/c1-12-21-22-19(26-12)15(9-13-5-3-2-4-6-13)20-18(23)14-7-8-16-17(10-14)25-11-24-16/h2-8,10,15H,9,11H2,1H3,(H,20,23)
InChIKeyFCRXQKJINXMSPK-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.82
Rot. Bonds5

About N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,3-benzodioxole-5-carboxamide

N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 110322203) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID110322203
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1nnc(C(Cc2ccccc2)NC(=O)c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C19H17N3O4/c1-12-21-22-19(26-12)15(9-13-5-3-2-4-6-13)20-18(23)14-7-8-16-17(10-14)25-11-24-16/h2-8,10,15H,9,11H2,1H3,(H,20,23)
InChIKeyFCRXQKJINXMSPK-UHFFFAOYSA-N
XLogP2.82
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,1-dimethyl-3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]urea
CID 110322216
2-bromo-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide
CID 110322168
2,6-dimethoxy-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide
CID 110322176
3,4-dimethyl-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide
CID 9185494
2-(3,4-dimethoxyphenyl)-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]acetamide
CID 110322200
methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
CID 41099386
N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-2-thiophen-2-ylacetamide
CID 110322181
N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-1,3-benzodioxole-5-carboxamide
CID 45232726
N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 59052372
1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one
CID 150018494
(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
CID 120693687
benzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate
CID 44557732

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,3-benzodioxole-5-carboxamide (CID 110322203) is N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,3-benzodioxole-5-carboxamide is Cc1nnc(C(Cc2ccccc2)NC(=O)c2ccc3c(c2)OCO3)o1.
What is the InChIKey of N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is FCRXQKJINXMSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-12-21-22-19(26-12)15(9-13-5-3-2-4-6-13)20-18(23)14-7-8-16-17(10-14)25-11-24-16/h2-8,10,15H,9,11H2,1H3,(H,20,23).
What are the key properties of N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,3-benzodioxole-5-carboxamide?
N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 351.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110322203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).