[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone

C24H27N3O2 — CID 38429477

IUPAC[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
SMILESCc1ccc(CN2CCCN(C(=O)c3cc(-c4ccc(C)cc4)no3)CC2)cc1
InChIInChI=1S/C24H27N3O2/c1-18-4-8-20(9-5-18)17-26-12-3-13-27(15-14-26)24(28)23-16-22(25-29-23)21-10-6-19(2)7-11-21/h4-11,16H,3,12-15,17H2,1-2H3
InChIKeyNEODFQFABFYKCG-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.31
Rot. Bonds4

About [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone

[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone (PubChem CID 38429477) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
PubChem CID38429477
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
SMILESCc1ccc(CN2CCCN(C(=O)c3cc(-c4ccc(C)cc4)no3)CC2)cc1
InChIInChI=1S/C24H27N3O2/c1-18-4-8-20(9-5-18)17-26-12-3-13-27(15-14-26)24(28)23-16-22(25-29-23)21-10-6-19(2)7-11-21/h4-11,16H,3,12-15,17H2,1-2H3
InChIKeyNEODFQFABFYKCG-UHFFFAOYSA-N
XLogP4.31
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone with MolForge

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Related Compounds

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38431752
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 55843020
[4-(2-hydroxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38416794
[3-(4-methylphenyl)-1,2-oxazol-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 86980129
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone
CID 17096062
(3-phenyl-1,2-oxazol-5-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 55646382
(3,5-dimethylpiperidin-1-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 46427191
3-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117465659
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
[4-[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55666666
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 33028744
1H-indazol-3-yl-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30951232

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone?
The IUPAC name of [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone (CID 38429477) is [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone?
The canonical SMILES for [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone is Cc1ccc(CN2CCCN(C(=O)c3cc(-c4ccc(C)cc4)no3)CC2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone?
The InChIKey is NEODFQFABFYKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-18-4-8-20(9-5-18)17-26-12-3-13-27(15-14-26)24(28)23-16-22(25-29-23)21-10-6-19(2)7-11-21/h4-11,16H,3,12-15,17H2,1-2H3.
What are the key properties of [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone?
[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone has a molecular weight of 389.50 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 38429477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).