5-(4-ethoxyphenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine

C16H20N4O2 — CID 2123627

IUPAC5-(4-ethoxyphenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine
SMILESCCOc1ccc(-c2nnc(NC3=NCCCCC3)o2)cc1
InChIInChI=1S/C16H20N4O2/c1-2-21-13-9-7-12(8-10-13)15-19-20-16(22-15)18-14-6-4-3-5-11-17-14/h7-10H,2-6,11H2,1H3,(H,17,18,20)
InChIKeyINPNMBZFXUQZPZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.52
Rot. Bonds4

About 5-(4-ethoxyphenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine

5-(4-ethoxyphenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 2123627) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine
PubChem CID2123627
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name5-(4-ethoxyphenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine
SMILESCCOc1ccc(-c2nnc(NC3=NCCCCC3)o2)cc1
InChIInChI=1S/C16H20N4O2/c1-2-21-13-9-7-12(8-10-13)15-19-20-16(22-15)18-14-6-4-3-5-11-17-14/h7-10H,2-6,11H2,1H3,(H,17,18,20)
InChIKeyINPNMBZFXUQZPZ-UHFFFAOYSA-N
XLogP3.52
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(4-ethoxyphenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine with MolForge

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Related Compounds

5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 679504
4-fluoro-N-(5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)benzamide
CID 4686761
5-(4-Ethoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 2369673
5-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-cyclopropyl-1,3,4-oxadiazol-2-amine
CID 146511999
5-[4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-cyclopropyl-1,3,4-oxadiazol-2-amine
CID 162369050
N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(3-methylphenoxy)butanamide
CID 2124393
Ethyl 2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamoylamino]acetate
CID 2127533
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-methylbenzamide
CID 4361989
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 4425060
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 4649009
4-isopropoxy-N-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 4258374
N-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-4-isopropoxybenzamide
CID 41709944

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(4-ethoxyphenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine (CID 2123627) is 5-(4-ethoxyphenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(4-ethoxyphenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(4-ethoxyphenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine is CCOc1ccc(-c2nnc(NC3=NCCCCC3)o2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is INPNMBZFXUQZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-2-21-13-9-7-12(8-10-13)15-19-20-16(22-15)18-14-6-4-3-5-11-17-14/h7-10H,2-6,11H2,1H3,(H,17,18,20).
What are the key properties of 5-(4-ethoxyphenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine?
5-(4-ethoxyphenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 300.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 2123627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).