4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

C19H22N4O2 — CID 37279046

IUPAC4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1noc(C)c1C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H22N4O2/c1-14-18(15(2)25-21-14)19(24)23-9-3-8-22(10-11-23)13-17-6-4-16(12-20)5-7-17/h4-7H,3,8-11,13H2,1-2H3
InChIKeyCSAIGEXKSFIYSP-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.51
Rot. Bonds3

About 4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 37279046) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID37279046
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1noc(C)c1C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H22N4O2/c1-14-18(15(2)25-21-14)19(24)23-9-3-8-22(10-11-23)13-17-6-4-16(12-20)5-7-17/h4-7H,3,8-11,13H2,1-2H3
InChIKeyCSAIGEXKSFIYSP-UHFFFAOYSA-N
XLogP2.51
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 137342905
4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118771
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
4-[[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37278956
4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279594
4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 43042573
4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755791
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 3849264
4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56812769
4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 26370104

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 37279046) is 4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is Cc1noc(C)c1C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is CSAIGEXKSFIYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-14-18(15(2)25-21-14)19(24)23-9-3-8-22(10-11-23)13-17-6-4-16(12-20)5-7-17/h4-7H,3,8-11,13H2,1-2H3.
What are the key properties of 4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 338.41 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 37279046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).