1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone

C24H24FN3O3S — CID 166108073

IUPAC1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone
SMILESCC(=O)N1CCC(c2nc(-c3ccccc3F)cs2)N(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C24H24FN3O3S/c1-17(29)27-12-11-22(24-26-21(16-32-24)19-9-5-6-10-20(19)25)28(14-13-27)23(30)15-31-18-7-3-2-4-8-18/h2-10,16,22H,11-15H2,1H3
InChIKeyORWZTRHLCPRISY-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.15
Rot. Bonds5

About 1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone

1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone (PubChem CID 166108073) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone
PubChem CID166108073
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Name1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone
SMILESCC(=O)N1CCC(c2nc(-c3ccccc3F)cs2)N(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C24H24FN3O3S/c1-17(29)27-12-11-22(24-26-21(16-32-24)19-9-5-6-10-20(19)25)28(14-13-27)23(30)15-31-18-7-3-2-4-8-18/h2-10,16,22H,11-15H2,1H3
InChIKeyORWZTRHLCPRISY-UHFFFAOYSA-N
XLogP4.15
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone with MolForge

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Related Compounds

1-[4-acetyl-7-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 166108096
4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile
CID 166108009
1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 166108101
1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 166108079
tert-butyl 4-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 68778443
N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 39011385
1-[4-acetyl-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
CID 68688695
3-[5-[4-acetyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 68687585
N-[4-fluoro-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
CID 68687472
1-(2-phenoxyacetyl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 55630273
N-[4-[4-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]phenyl]acetamide
CID 67356960
1-[2-[3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68690074

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone (CID 166108073) is 1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone is CC(=O)N1CCC(c2nc(-c3ccccc3F)cs2)N(C(=O)COc2ccccc2)CC1.
What is the InChIKey of 1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone?
The InChIKey is ORWZTRHLCPRISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-17(29)27-12-11-22(24-26-21(16-32-24)19-9-5-6-10-20(19)25)28(14-13-27)23(30)15-31-18-7-3-2-4-8-18/h2-10,16,22H,11-15H2,1H3.
What are the key properties of 1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone?
1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone has a molecular weight of 453.54 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 166108073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).