[4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C22H23FN2O2S — CID 78834023

IUPAC[4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2sc3cccc(F)c3c2COc2ccccc2)CC1
InChIInChI=1S/C22H23FN2O2S/c1-24-11-6-12-25(14-13-24)22(26)21-17(15-27-16-7-3-2-4-8-16)20-18(23)9-5-10-19(20)28-21/h2-5,7-10H,6,11-15H2,1H3
InChIKeyWKMLGCMASSACDN-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.40
Rot. Bonds4

About [4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 78834023) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is [4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID78834023
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC Name[4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2sc3cccc(F)c3c2COc2ccccc2)CC1
InChIInChI=1S/C22H23FN2O2S/c1-24-11-6-12-25(14-13-24)22(26)21-17(15-27-16-7-3-2-4-8-16)20-18(23)9-5-10-19(20)28-21/h2-5,7-10H,6,11-15H2,1H3
InChIKeyWKMLGCMASSACDN-UHFFFAOYSA-N
XLogP4.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78811502
[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 30700297
azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
2-[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55504288
4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one
CID 25482936
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]methanone
CID 120660147
N'-benzoyl-4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 46510072
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-thiomorpholin-4-ylmethanone
CID 56813503
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 55474342
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 24539423
N-(cyclopropylmethyl)-4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 55545447
4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 42118869

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 78834023) is [4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2sc3cccc(F)c3c2COc2ccccc2)CC1.
What is the InChIKey of [4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is WKMLGCMASSACDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c1-24-11-6-12-25(14-13-24)22(26)21-17(15-27-16-7-3-2-4-8-16)20-18(23)9-5-10-19(20)28-21/h2-5,7-10H,6,11-15H2,1H3.
What are the key properties of [4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 398.50 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 78834023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).