2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone

C19H19Cl2NO2S — CID 99903808

IUPAC2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1CCS[C@@H](c2ccccc2)CC1
InChIInChI=1S/C19H19Cl2NO2S/c20-15-6-7-17(16(21)12-15)24-13-19(23)22-9-8-18(25-11-10-22)14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2/t18-/m1/s1
InChIKeyKRKQEKWTHVXWIK-GOSISDBHSA-N
MW396.34 g/mol
LogP5.08
Rot. Bonds4

About 2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone

2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone (PubChem CID 99903808) has the molecular formula C19H19Cl2NO2S and a molecular weight of 396.34 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone
PubChem CID99903808
Molecular FormulaC19H19Cl2NO2S
Molecular Weight396.34 g/mol
Exact Mass395.05
IUPAC Name2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1CCS[C@@H](c2ccccc2)CC1
InChIInChI=1S/C19H19Cl2NO2S/c20-15-6-7-17(16(21)12-15)24-13-19(23)22-9-8-18(25-11-10-22)14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2/t18-/m1/s1
InChIKeyKRKQEKWTHVXWIK-GOSISDBHSA-N
XLogP5.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.34
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
CID 99878831
1-(4-benzylpiperazin-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 1187384
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 90629758
1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 99878400
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 39711810
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 9013636
2-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 119644105
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 71819731
1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 155952715
N-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-2-hydroxybenzamide
CID 108551390
2-(2,4-dichlorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108536091

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone (CID 99903808) is 2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone is O=C(COc1ccc(Cl)cc1Cl)N1CCS[C@@H](c2ccccc2)CC1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone?
The InChIKey is KRKQEKWTHVXWIK-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19Cl2NO2S/c20-15-6-7-17(16(21)12-15)24-13-19(23)22-9-8-18(25-11-10-22)14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2/t18-/m1/s1.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone has a molecular weight of 396.34 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 99903808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).