4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-diazepane-1-carboxamide

C20H28N4O3 — CID 3341231

IUPAC4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCN(Cc3c(C)noc3C)CC2)c(C)c1
InChIInChI=1S/C20H28N4O3/c1-14-12-17(26-4)6-7-19(14)21-20(25)24-9-5-8-23(10-11-24)13-18-15(2)22-27-16(18)3/h6-7,12H,5,8-11,13H2,1-4H3,(H,21,25)
InChIKeyVLTRENYPIXJIKD-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.35
Rot. Bonds4

About 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-diazepane-1-carboxamide

4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 3341231) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-diazepane-1-carboxamide
PubChem CID3341231
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCN(Cc3c(C)noc3C)CC2)c(C)c1
InChIInChI=1S/C20H28N4O3/c1-14-12-17(26-4)6-7-19(14)21-20(25)24-9-5-8-23(10-11-24)13-18-15(2)22-27-16(18)3/h6-7,12H,5,8-11,13H2,1-4H3,(H,21,25)
InChIKeyVLTRENYPIXJIKD-UHFFFAOYSA-N
XLogP3.35
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

3-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
CID 97269318
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylphenyl)-1,4-diazepane-1-carboxamide
CID 23769406
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 75527445
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 91905862
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 110646601
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 47022600
4-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 110423247
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110646579
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 56816308
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 134703380
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110646586
N-(2-methyl-4-phenylmethoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide
CID 86967276

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-diazepane-1-carboxamide (CID 3341231) is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-diazepane-1-carboxamide is COc1ccc(NC(=O)N2CCCN(Cc3c(C)noc3C)CC2)c(C)c1.
What is the InChIKey of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is VLTRENYPIXJIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-14-12-17(26-4)6-7-19(14)21-20(25)24-9-5-8-23(10-11-24)13-18-15(2)22-27-16(18)3/h6-7,12H,5,8-11,13H2,1-4H3,(H,21,25).
What are the key properties of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-diazepane-1-carboxamide?
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 3341231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).