[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C16H18ClN3O2 — CID 78862422

IUPAC[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cc(-c3cccc(Cl)c3)on2)CC1
InChIInChI=1S/C16H18ClN3O2/c1-19-6-3-7-20(9-8-19)16(21)14-11-15(22-18-14)12-4-2-5-13(17)10-12/h2,4-5,10-11H,3,6-9H2,1H3
InChIKeyQOAAJITZXWWPGQ-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.77
Rot. Bonds2

About [5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 78862422) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID78862422
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cc(-c3cccc(Cl)c3)on2)CC1
InChIInChI=1S/C16H18ClN3O2/c1-19-6-3-7-20(9-8-19)16(21)14-11-15(22-18-14)12-4-2-5-13(17)10-12/h2,4-5,10-11H,3,6-9H2,1H3
InChIKeyQOAAJITZXWWPGQ-UHFFFAOYSA-N
XLogP2.77
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone
CID 55724441
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110888415
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 15997087
(3-chlorophenyl)-[4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
CID 35036906
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110888423
(4-methylpiperazin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 17253092
4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-2-one
CID 37338263
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-pyrrolidin-1-ylmethanone
CID 22427421
2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78862988
(2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119366011
(6R)-4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]-6-methylmorpholine-2-carboxylic acid
CID 120536293
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone
CID 94487582

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 78862422) is [5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2cc(-c3cccc(Cl)c3)on2)CC1.
What is the InChIKey of [5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is QOAAJITZXWWPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-19-6-3-7-20(9-8-19)16(21)14-11-15(22-18-14)12-4-2-5-13(17)10-12/h2,4-5,10-11H,3,6-9H2,1H3.
What are the key properties of [5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 319.79 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 78862422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).