2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone

C18H22FN3O2S — CID 134698115

IUPAC2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1nc(CN2CCCN(C(=O)COc3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C18H22FN3O2S/c1-14-20-16(13-25-14)11-21-7-2-8-22(10-9-21)18(23)12-24-17-5-3-15(19)4-6-17/h3-6,13H,2,7-12H2,1H3
InChIKeyQSVCYLCYAAZJDC-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.70
Rot. Bonds5

About 2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone

2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 134698115) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID134698115
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1nc(CN2CCCN(C(=O)COc3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C18H22FN3O2S/c1-14-20-16(13-25-14)11-21-7-2-8-22(10-9-21)18(23)12-24-17-5-3-15(19)4-6-17/h3-6,13H,2,7-12H2,1H3
InChIKeyQSVCYLCYAAZJDC-UHFFFAOYSA-N
XLogP2.70
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

3-(2-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 23875673
2-cyclopentyloxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 56802177
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
4-fluoro-N-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 38471623
(E)-3-(4-fluorophenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 34976061
1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 23849053
1-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 155990996
1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 86797242
2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 135093803
(E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 55531394
(3-ethoxythiophen-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23993613
3-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 54875385

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone (CID 134698115) is 2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone is Cc1nc(CN2CCCN(C(=O)COc3ccc(F)cc3)CC2)cs1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is QSVCYLCYAAZJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-14-20-16(13-25-14)11-21-7-2-8-22(10-9-21)18(23)12-24-17-5-3-15(19)4-6-17/h3-6,13H,2,7-12H2,1H3.
What are the key properties of 2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 363.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 134698115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).