[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone

C20H21F2NO2S — CID 90631641

IUPAC[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCSC(c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C20H21F2NO2S/c1-2-25-16-6-3-14(4-7-16)20(24)23-10-9-19(26-12-11-23)17-13-15(21)5-8-18(17)22/h3-8,13,19H,2,9-12H2,1H3
InChIKeyGHUTVXBJTUQPBU-UHFFFAOYSA-N
MW377.46 g/mol
LogP4.68
Rot. Bonds4

About [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone

[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone (PubChem CID 90631641) has the molecular formula C20H21F2NO2S and a molecular weight of 377.46 g/mol. Its IUPAC name is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone
PubChem CID90631641
Molecular FormulaC20H21F2NO2S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCSC(c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C20H21F2NO2S/c1-2-25-16-6-3-14(4-7-16)20(24)23-10-9-19(26-12-11-23)17-13-15(21)5-8-18(17)22/h3-8,13,19H,2,9-12H2,1H3
InChIKeyGHUTVXBJTUQPBU-UHFFFAOYSA-N
XLogP4.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90631842
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2-ethoxyphenyl)methanone
CID 90631640
4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile
CID 90631757
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone
CID 90631676
5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 90631563
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-propylthiadiazol-5-yl)methanone
CID 90631760
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone
CID 90631778
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one
CID 90631613
[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 90630249
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
CID 90631750
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 90631702

Frequently Asked Questions

What is the IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone?
The IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone (CID 90631641) is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone.
What is the SMILES notation for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone?
The canonical SMILES for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)N2CCSC(c3cc(F)ccc3F)CC2)cc1.
What is the InChIKey of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone?
The InChIKey is GHUTVXBJTUQPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO2S/c1-2-25-16-6-3-14(4-7-16)20(24)23-10-9-19(26-12-11-23)17-13-15(21)5-8-18(17)22/h3-8,13,19H,2,9-12H2,1H3.
What are the key properties of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone?
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone has a molecular weight of 377.46 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 90631641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).