4-[[4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C18H23N5O — CID 56817343

IUPAC4-[[4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1nnc(C(C)N2CCCN(Cc3ccc(C#N)cc3)CC2)o1
InChIInChI=1S/C18H23N5O/c1-14(18-21-20-15(2)24-18)23-9-3-8-22(10-11-23)13-17-6-4-16(12-19)5-7-17/h4-7,14H,3,8-11,13H2,1-2H3
InChIKeyIEUMKUQOAVYORI-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.52
Rot. Bonds4

About 4-[[4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 56817343) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 4-[[4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID56817343
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name4-[[4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1nnc(C(C)N2CCCN(Cc3ccc(C#N)cc3)CC2)o1
InChIInChI=1S/C18H23N5O/c1-14(18-21-20-15(2)24-18)23-9-3-8-22(10-11-23)13-17-6-4-16(12-19)5-7-17/h4-7,14H,3,8-11,13H2,1-2H3
InChIKeyIEUMKUQOAVYORI-UHFFFAOYSA-N
XLogP2.52
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 56817343) is 4-[[4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]methyl]benzonitrile is Cc1nnc(C(C)N2CCCN(Cc3ccc(C#N)cc3)CC2)o1.
What is the InChIKey of 4-[[4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is IEUMKUQOAVYORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-14(18-21-20-15(2)24-18)23-9-3-8-22(10-11-23)13-17-6-4-16(12-19)5-7-17/h4-7,14H,3,8-11,13H2,1-2H3.
What are the key properties of 4-[[4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 325.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56817343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).