3-(4-methylphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

C21H30N4O2 — CID 137342970

IUPAC3-(4-methylphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCN(Cc3nnc(C(C)C)o3)CC2)cc1
InChIInChI=1S/C21H30N4O2/c1-16(2)21-23-22-19(27-21)15-24-11-4-12-25(14-13-24)20(26)10-9-18-7-5-17(3)6-8-18/h5-8,16H,4,9-15H2,1-3H3
InChIKeyUHIPEGVXSLGPKQ-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.17
Rot. Bonds6

About 3-(4-methylphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

3-(4-methylphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 137342970) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID137342970
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name3-(4-methylphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCN(Cc3nnc(C(C)C)o3)CC2)cc1
InChIInChI=1S/C21H30N4O2/c1-16(2)21-23-22-19(27-21)15-24-11-4-12-25(14-13-24)20(26)10-9-18-7-5-17(3)6-8-18/h5-8,16H,4,9-15H2,1-3H3
InChIKeyUHIPEGVXSLGPKQ-UHFFFAOYSA-N
XLogP3.17
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-methylphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one 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

3-(4-methylphenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 110617506
3-(4-tert-butylphenyl)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 110395606
2-(4-ethoxyphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 110395889
3,3-dimethyl-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]butan-1-one
CID 110395933
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869
1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110713119
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 86905384
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 9077346
cyclohexyl-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone
CID 110395857
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-methylphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 137342970) is 3-(4-methylphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methylphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is Cc1ccc(CCC(=O)N2CCCN(Cc3nnc(C(C)C)o3)CC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is UHIPEGVXSLGPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-16(2)21-23-22-19(27-21)15-24-11-4-12-25(14-13-24)20(26)10-9-18-7-5-17(3)6-8-18/h5-8,16H,4,9-15H2,1-3H3.
What are the key properties of 3-(4-methylphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
3-(4-methylphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 370.50 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 137342970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).