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

C18H21Cl2N3O2 — CID 78835841

IUPAC3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCN1CCCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)CC1
InChIInChI=1S/C18H21Cl2N3O2/c1-22-7-2-8-23(10-9-22)18(24)6-5-17-21-12-16(25-17)14-4-3-13(19)11-15(14)20/h3-4,11-12H,2,5-10H2,1H3
InChIKeyNCDNTSLCWFOJJT-UHFFFAOYSA-N
MW382.29 g/mol
LogP3.75
Rot. Bonds4

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

3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 78835841) has the molecular formula C18H21Cl2N3O2 and a molecular weight of 382.29 g/mol. Its IUPAC name is 3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID78835841
Molecular FormulaC18H21Cl2N3O2
Molecular Weight382.29 g/mol
Exact Mass381.10
IUPAC Name3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCN1CCCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)CC1
InChIInChI=1S/C18H21Cl2N3O2/c1-22-7-2-8-23(10-9-22)18(24)6-5-17-21-12-16(25-17)14-4-3-13(19)11-15(14)20/h3-4,11-12H,2,5-10H2,1H3
InChIKeyNCDNTSLCWFOJJT-UHFFFAOYSA-N
XLogP3.75
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119415447
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
CID 86803286
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-[3-(methylamino)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119489324
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 55517839
4-[[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]piperazin-1-yl]methyl]benzamide
CID 112826624
ethyl 1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]piperidine-4-carboxylate
CID 29432198
1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256090
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 120809748
1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119467216
2-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl-methylamino]acetic acid
CID 119136390
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
CID 16596687

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one (CID 78835841) is 3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one is CN1CCCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)CC1.
What is the InChIKey of 3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is NCDNTSLCWFOJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2/c1-22-7-2-8-23(10-9-22)18(24)6-5-17-21-12-16(25-17)14-4-3-13(19)11-15(14)20/h3-4,11-12H,2,5-10H2,1H3.
What are the key properties of 3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 382.29 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 78835841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).