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

C21H21N3O4 — CID 6485271

IUPACN-tert-butyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O4/c1-21(2,3)24(20(25)15-9-10-16-17(11-15)27-13-26-16)12-18-22-19(23-28-18)14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3
InChIKeyVVEPCFJZAIRWSA-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.91
Rot. Bonds4

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

N-tert-butyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 6485271) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-tert-butyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID6485271
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-tert-butyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O4/c1-21(2,3)24(20(25)15-9-10-16-17(11-15)27-13-26-16)12-18-22-19(23-28-18)14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3
InChIKeyVVEPCFJZAIRWSA-UHFFFAOYSA-N
XLogP3.91
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 2231244
N-cyclohexyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 8875131
5-bromo-N-tert-butyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]furan-2-carboxamide
CID 8875029
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 6485272
1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 8924238
N,3,4-trimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 6462643
(2S)-N-tert-butyl-2-phenoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 40963684
1-tert-butyl-3-naphthalen-1-yl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 7693886
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100619235
4-tert-butyl-N-cyclohexyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 8835704
3-(1,3-benzodioxol-5-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 53277941
N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100706328

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-tert-butyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 6485271) is N-tert-butyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-tert-butyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-tert-butyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide is CC(C)(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-tert-butyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VVEPCFJZAIRWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-21(2,3)24(20(25)15-9-10-16-17(11-15)27-13-26-16)12-18-22-19(23-28-18)14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3.
What are the key properties of N-tert-butyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?
N-tert-butyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6485271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).