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

C19H24ClN3O2 — CID 110646606

IUPAC2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1noc(C)c1CN1CCCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H24ClN3O2/c1-14-18(15(2)25-21-14)13-22-8-3-9-23(11-10-22)19(24)12-16-4-6-17(20)7-5-16/h4-7H,3,8-13H2,1-2H3
InChIKeyAJFLJHUIRVPLRI-UHFFFAOYSA-N
MW361.87 g/mol
LogP3.22
Rot. Bonds4

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

2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 110646606) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID110646606
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Name2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1noc(C)c1CN1CCCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H24ClN3O2/c1-14-18(15(2)25-21-14)13-22-8-3-9-23(11-10-22)19(24)12-16-4-6-17(20)7-5-16/h4-7H,3,8-13H2,1-2H3
InChIKeyAJFLJHUIRVPLRI-UHFFFAOYSA-N
XLogP3.22
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone
CID 112806366
2-(4-aminophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 119857160
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 134703380
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110646579
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 27733634
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110646581
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78829276
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 110646601
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110646586
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-chlorophenyl)ethanone
CID 95751934
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 51075305
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 31114163

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone (CID 110646606) is 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone is Cc1noc(C)c1CN1CCCN(C(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is AJFLJHUIRVPLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-14-18(15(2)25-21-14)13-22-8-3-9-23(11-10-22)19(24)12-16-4-6-17(20)7-5-16/h4-7H,3,8-13H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 361.87 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110646606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).