1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone

C20H21F2NO3S — CID 90631676

IUPAC1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCSC(c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C20H21F2NO3S/c1-25-15-3-5-16(6-4-15)26-13-20(24)23-9-8-19(27-11-10-23)17-12-14(21)2-7-18(17)22/h2-7,12,19H,8-11,13H2,1H3
InChIKeyBXSJHDVMTPVWOY-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.06
Rot. Bonds5

About 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone

1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 90631676) has the molecular formula C20H21F2NO3S and a molecular weight of 393.46 g/mol. Its IUPAC name is 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID90631676
Molecular FormulaC20H21F2NO3S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCSC(c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C20H21F2NO3S/c1-25-15-3-5-16(6-4-15)26-13-20(24)23-9-8-19(27-11-10-23)17-12-14(21)2-7-18(17)22/h2-7,12,19H,8-11,13H2,1H3
InChIKeyBXSJHDVMTPVWOY-UHFFFAOYSA-N
XLogP4.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 100741386
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone
CID 90631641
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one
CID 90631613
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone
CID 90630129
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 121163637
2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631618
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 90631764
1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 90631740
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
CID 90631691
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone
CID 90631825
2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631683
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 121163818

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone (CID 90631676) is 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)N2CCSC(c3cc(F)ccc3F)CC2)cc1.
What is the InChIKey of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone?
The InChIKey is BXSJHDVMTPVWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3S/c1-25-15-3-5-16(6-4-15)26-13-20(24)23-9-8-19(27-11-10-23)17-12-14(21)2-7-18(17)22/h2-7,12,19H,8-11,13H2,1H3.
What are the key properties of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone?
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 393.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 90631676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).