1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride

C17H21Cl4N3O2 — CID 119415447

IUPAC1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)N1CCCNCC1
InChIInChI=1S/C17H19Cl2N3O2.2ClH/c18-12-2-3-13(14(19)10-12)15-11-21-16(24-15)4-5-17(23)22-8-1-6-20-7-9-22;;/h2-3,10-11,20H,1,4-9H2;2*1H
InChIKeyQJTAAMZXJOMQNZ-UHFFFAOYSA-N
MW441.19 g/mol
LogP4.25
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride

1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride (PubChem CID 119415447) has the molecular formula C17H21Cl4N3O2 and a molecular weight of 441.19 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
PubChem CID119415447
Molecular FormulaC17H21Cl4N3O2
Molecular Weight441.19 g/mol
Exact Mass439.04
IUPAC Name1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)N1CCCNCC1
InChIInChI=1S/C17H19Cl2N3O2.2ClH/c18-12-2-3-13(14(19)10-12)15-11-21-16(24-15)4-5-17(23)22-8-1-6-20-7-9-22;;/h2-3,10-11,20H,1,4-9H2;2*1H
InChIKeyQJTAAMZXJOMQNZ-UHFFFAOYSA-N
XLogP4.25
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.19
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 78835841
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylamino)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119489324
4-[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716027
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 55517839
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
CID 86803286
1-(1,4-diazepan-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119414024
ethyl 1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]piperidine-4-carboxylate
CID 29432198
4-[[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]piperazin-1-yl]methyl]benzamide
CID 112826624
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 120809748
1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256090
1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119467216
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-piperidin-4-ylpropanamide;dihydrochloride
CID 119442139

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride (CID 119415447) is 1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride is Cl.Cl.O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride?
The InChIKey is QJTAAMZXJOMQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O2.2ClH/c18-12-2-3-13(14(19)10-12)15-11-21-16(24-15)4-5-17(23)22-8-1-6-20-7-9-22;;/h2-3,10-11,20H,1,4-9H2;2*1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride?
1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride has a molecular weight of 441.19 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119415447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).