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

C19H23FN2O3S — CID 155990996

IUPAC1-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CCCC(O)(COc3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C19H23FN2O3S/c1-14-21-16(12-26-14)11-18(23)22-9-2-7-19(24,8-10-22)13-25-17-5-3-15(20)4-6-17/h3-6,12,24H,2,7-11,13H2,1H3
InChIKeyDEZXSZWGPPYMEY-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.96
Rot. Bonds5

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

1-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 155990996) has the molecular formula C19H23FN2O3S and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID155990996
Molecular FormulaC19H23FN2O3S
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC Name1-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CCCC(O)(COc3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C19H23FN2O3S/c1-14-21-16(12-26-14)11-18(23)22-9-2-7-19(24,8-10-22)13-25-17-5-3-15(20)4-6-17/h3-6,12,24H,2,7-11,13H2,1H3
InChIKeyDEZXSZWGPPYMEY-UHFFFAOYSA-N
XLogP2.96
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 134698115
[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone
CID 155991254
[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 155990699
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone
CID 155990898
2-(3,5-dimethylpyrazol-1-yl)-1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]ethanone
CID 155990946
1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 155991746
(2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone
CID 155991224
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone
CID 155990787
(1-ethylpyrazol-4-yl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone
CID 155990843
1-[3-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one
CID 155991024
2-[3-[(4-fluorophenoxy)methyl]-3-hydroxypyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 132649278
1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-methoxypropan-1-one
CID 155990558

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 155990996) is 1-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1nc(CC(=O)N2CCCC(O)(COc3ccc(F)cc3)CC2)cs1.
What is the InChIKey of 1-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is DEZXSZWGPPYMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O3S/c1-14-21-16(12-26-14)11-18(23)22-9-2-7-19(24,8-10-22)13-25-17-5-3-15(20)4-6-17/h3-6,12,24H,2,7-11,13H2,1H3.
What are the key properties of 1-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 378.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 155990996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).