benzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate

C25H27N3O4 — CID 3776537

IUPACbenzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CCCN(CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H27N3O4/c1-19-23(24(26-32-19)21-11-6-3-7-12-21)25(30)28-14-8-13-27(15-16-28)17-22(29)31-18-20-9-4-2-5-10-20/h2-7,9-12H,8,13-18H2,1H3
InChIKeyQWUJYIAXCWEBMR-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.54
Rot. Bonds6

About benzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate

benzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate (PubChem CID 3776537) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is benzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate
PubChem CID3776537
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Namebenzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CCCN(CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H27N3O4/c1-19-23(24(26-32-19)21-11-6-3-7-12-21)25(30)28-14-8-13-27(15-16-28)17-22(29)31-18-20-9-4-2-5-10-20/h2-7,9-12H,8,13-18H2,1H3
InChIKeyQWUJYIAXCWEBMR-UHFFFAOYSA-N
XLogP3.54
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate with MolForge

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Related Compounds

(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 3849264
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
[4-(2-chloropent-2-en-3-yl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 123942649
benzyl 2-[4-(2-ethoxynaphthalene-1-carbonyl)-1,4-diazepan-1-yl]acetate
CID 3262319
benzyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]acetate
CID 26262948
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 5129232
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 9467999
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 9163498
(3-hydroxypiperidin-1-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 110878380
(3,4-difluorophenyl)-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
CID 46413276

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate?
The IUPAC name of benzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate (CID 3776537) is benzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate is Cc1onc(-c2ccccc2)c1C(=O)N1CCCN(CC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate?
The InChIKey is QWUJYIAXCWEBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-19-23(24(26-32-19)21-11-6-3-7-12-21)25(30)28-14-8-13-27(15-16-28)17-22(29)31-18-20-9-4-2-5-10-20/h2-7,9-12H,8,13-18H2,1H3.
What are the key properties of benzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate?
benzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate has a molecular weight of 433.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 3776537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).