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

C16H21Cl2N3O2 — CID 119416395

IUPAC1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride
SMILESCc1ccc(-c2ocnc2C(=O)N2CCCNCC2)cc1.Cl.Cl
InChIInChI=1S/C16H19N3O2.2ClH/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;2*1H
InChIKeyJQYSMHCZFKYSIB-UHFFFAOYSA-N
MW358.27 g/mol
LogP2.93
Rot. Bonds2

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

1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride (PubChem CID 119416395) has the molecular formula C16H21Cl2N3O2 and a molecular weight of 358.27 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride
PubChem CID119416395
Molecular FormulaC16H21Cl2N3O2
Molecular Weight358.27 g/mol
Exact Mass357.10
IUPAC Name1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride
SMILESCc1ccc(-c2ocnc2C(=O)N2CCCNCC2)cc1.Cl.Cl
InChIInChI=1S/C16H19N3O2.2ClH/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;2*1H
InChIKeyJQYSMHCZFKYSIB-UHFFFAOYSA-N
XLogP2.93
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 52.93
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
CID 119416396
[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
1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride
CID 119414236
(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-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride
CID 119414802
1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 119415283
1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride (CID 119416395) is 1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride is Cc1ccc(-c2ocnc2C(=O)N2CCCNCC2)cc1.Cl.Cl.
What is the InChIKey of 1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride?
The InChIKey is JQYSMHCZFKYSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2.2ClH/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;2*1H.
What are the key properties of 1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride?
1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride has a molecular weight of 358.27 g/mol, XLogP of 2.93, 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;dihydrochloride is sourced from PubChem (CID 119416395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).