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

C20H15N3O3 — CID 90648591

IUPACN-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzoxepine-4-carboxamide
SMILESO=C(NCc1nnc(-c2ccccc2)o1)C1=Cc2ccccc2OC=C1
InChIInChI=1S/C20H15N3O3/c24-19(16-10-11-25-17-9-5-4-8-15(17)12-16)21-13-18-22-23-20(26-18)14-6-2-1-3-7-14/h1-12H,13H2,(H,21,24)
InChIKeyMHOSIQPFYOSFSY-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.34
Rot. Bonds4

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

N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzoxepine-4-carboxamide (PubChem CID 90648591) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzoxepine-4-carboxamide
PubChem CID90648591
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC NameN-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzoxepine-4-carboxamide
SMILESO=C(NCc1nnc(-c2ccccc2)o1)C1=Cc2ccccc2OC=C1
InChIInChI=1S/C20H15N3O3/c24-19(16-10-11-25-17-9-5-4-8-15(17)12-16)21-13-18-22-23-20(26-18)14-6-2-1-3-7-14/h1-12H,13H2,(H,21,24)
InChIKeyMHOSIQPFYOSFSY-UHFFFAOYSA-N
XLogP3.34
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea
CID 110318453
2-(dimethylamino)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-3-carboxamide
CID 110615826
1-methyl-5-(4-methylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-3-carboxamide
CID 110615827
4-tert-butyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110319544
N-ethyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
CID 46249412
4-bromo-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110319786
2-(4-methylsulfonylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 86286746
2,2-dimethyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]propanamide
CID 106276224
N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]acetamide
CID 60695092
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methoxybenzamide
CID 110319111
4-(4-methylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]butanamide
CID 110615805
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazolidine-4-carboxamide
CID 110660221

Frequently Asked Questions

What is the IUPAC name of N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzoxepine-4-carboxamide (CID 90648591) is N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzoxepine-4-carboxamide is O=C(NCc1nnc(-c2ccccc2)o1)C1=Cc2ccccc2OC=C1.
What is the InChIKey of N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzoxepine-4-carboxamide?
The InChIKey is MHOSIQPFYOSFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3/c24-19(16-10-11-25-17-9-5-4-8-15(17)12-16)21-13-18-22-23-20(26-18)14-6-2-1-3-7-14/h1-12H,13H2,(H,21,24).
What are the key properties of N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzoxepine-4-carboxamide?
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzoxepine-4-carboxamide has a molecular weight of 345.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 90648591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).