2-[(1R)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole

C17H24N4O2 — CID 95579503

IUPAC2-[(1R)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
SMILESCOc1ccc(N2CCCN([C@H](C)c3nnc(C)o3)CC2)cc1
InChIInChI=1S/C17H24N4O2/c1-13(17-19-18-14(2)23-17)20-9-4-10-21(12-11-20)15-5-7-16(22-3)8-6-15/h5-8,13H,4,9-12H2,1-3H3/t13-/m1/s1
InChIKeyNDJZOVZAGCGVIL-CYBMUJFWSA-N
MW316.41 g/mol
LogP2.66
Rot. Bonds4

About 2-[(1R)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole

2-[(1R)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 95579503) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 2-[(1R)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1R)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
PubChem CID95579503
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name2-[(1R)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
SMILESCOc1ccc(N2CCCN([C@H](C)c3nnc(C)o3)CC2)cc1
InChIInChI=1S/C17H24N4O2/c1-13(17-19-18-14(2)23-17)20-9-4-10-21(12-11-20)15-5-7-16(22-3)8-6-15/h5-8,13H,4,9-12H2,1-3H3/t13-/m1/s1
InChIKeyNDJZOVZAGCGVIL-CYBMUJFWSA-N
XLogP2.66
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 94176715
2-(3-chlorophenyl)-5-[1-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 51225270
3-(4-methoxyphenyl)-1-[4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]propan-1-one
CID 51126431
5-[(1S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 94797739
1-(4-methoxyphenyl)-4-(1-pyridin-2-ylethyl)piperazine
CID 110454928
1-(4-methoxyphenyl)piperidine
CID 10130315
2-methyl-5-[(1S)-1-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 95276718
2-[(1R)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 95256306
1-butan-2-yl-4-(4-methoxyphenyl)piperazine;dihydrochloride
CID 20519338
2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 9130894
2-[(1R)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 94176653
2-(4-methoxyphenyl)-5-[1-(4-methoxypiperidin-1-yl)ethyl]-1,3,4-oxadiazole
CID 56810609

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1R)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole (CID 95579503) is 2-[(1R)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1R)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1R)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole is COc1ccc(N2CCCN([C@H](C)c3nnc(C)o3)CC2)cc1.
What is the InChIKey of 2-[(1R)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is NDJZOVZAGCGVIL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-13(17-19-18-14(2)23-17)20-9-4-10-21(12-11-20)15-5-7-16(22-3)8-6-15/h5-8,13H,4,9-12H2,1-3H3/t13-/m1/s1.
What are the key properties of 2-[(1R)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole?
2-[(1R)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 316.41 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 95579503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).