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

C16H19N3O2 — CID 119416396

IUPAC1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone
SMILESCc1ccc(-c2ocnc2C(=O)N2CCCNCC2)cc1
InChIInChI=1S/C16H19N3O2/c1-12-3-5-13(6-4-12)15-14(18-11-21-15)16(20)19-9-2-7-17-8-10-19/h3-6,11,17H,2,7-10H2,1H3
InChIKeyRTYZRMAZTHSONK-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.09
Rot. Bonds2

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

1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone (PubChem CID 119416396) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone
PubChem CID119416396
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone
SMILESCc1ccc(-c2ocnc2C(=O)N2CCCNCC2)cc1
InChIInChI=1S/C16H19N3O2/c1-12-3-5-13(6-4-12)15-14(18-11-21-15)16(20)19-9-2-7-17-8-10-19/h3-6,11,17H,2,7-10H2,1H3
InChIKeyRTYZRMAZTHSONK-UHFFFAOYSA-N
XLogP2.09
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride
CID 119416395
[5-(4-fluorophenyl)-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 110244642
(5-methyl-1,3-oxazol-4-yl)-piperazin-1-ylmethanone;hydrochloride
CID 130978963
(3S)-1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119173905
(3-aminopyrrolidin-1-yl)-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride
CID 119482806
1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355297
(3R)-1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124696527
5-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 2739751
1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803
1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride
CID 119414236
piperazin-1-yl-(5-propyl-1,3-oxazol-4-yl)methanone
CID 82509550
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[5-(4-fluorophenyl)-1,3-oxazol-4-yl]methanone
CID 51494370

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone (CID 119416396) is 1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone is Cc1ccc(-c2ocnc2C(=O)N2CCCNCC2)cc1.
What is the InChIKey of 1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone?
The InChIKey is RTYZRMAZTHSONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12-3-5-13(6-4-12)15-14(18-11-21-15)16(20)19-9-2-7-17-8-10-19/h3-6,11,17H,2,7-10H2,1H3.
What are the key properties of 1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone?
1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone has a molecular weight of 285.35 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 119416396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).