1-(3,4-difluorophenyl)-3-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]imidazolidin-2-one

C22H21F4N3O2S — CID 90631873

IUPAC1-(3,4-difluorophenyl)-3-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]imidazolidin-2-one
SMILESO=C(CN1CCN(c2ccc(F)c(F)c2)C1=O)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H21F4N3O2S/c23-14-1-3-17(24)16(11-14)20-5-6-27(9-10-32-20)21(30)13-28-7-8-29(22(28)31)15-2-4-18(25)19(26)12-15/h1-4,11-12,20H,5-10,13H2
InChIKeyRNXLRQJHDMQPMG-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.19
Rot. Bonds4

About 1-(3,4-difluorophenyl)-3-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]imidazolidin-2-one

1-(3,4-difluorophenyl)-3-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]imidazolidin-2-one (PubChem CID 90631873) has the molecular formula C22H21F4N3O2S and a molecular weight of 467.49 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]imidazolidin-2-one
PubChem CID90631873
Molecular FormulaC22H21F4N3O2S
Molecular Weight467.49 g/mol
Exact Mass467.13
IUPAC Name1-(3,4-difluorophenyl)-3-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]imidazolidin-2-one
SMILESO=C(CN1CCN(c2ccc(F)c(F)c2)C1=O)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H21F4N3O2S/c23-14-1-3-17(24)16(11-14)20-5-6-27(9-10-32-20)21(30)13-28-7-8-29(22(28)31)15-2-4-18(25)19(26)12-15/h1-4,11-12,20H,5-10,13H2
InChIKeyRNXLRQJHDMQPMG-UHFFFAOYSA-N
XLogP4.19
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 90631740
1-(3-chlorophenyl)-3-[2-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]imidazolidin-2-one
CID 90629864
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one
CID 90631613
2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631623
2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631618
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone
CID 90631825
1-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]-3-(3,4-difluorophenyl)imidazolidin-2-one
CID 121193075
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
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-(4-methoxyphenoxy)ethanone
CID 90631676
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-5-(dithiolan-3-yl)pentan-1-one
CID 121163817

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]imidazolidin-2-one?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]imidazolidin-2-one (CID 90631873) is 1-(3,4-difluorophenyl)-3-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]imidazolidin-2-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]imidazolidin-2-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]imidazolidin-2-one is O=C(CN1CCN(c2ccc(F)c(F)c2)C1=O)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]imidazolidin-2-one?
The InChIKey is RNXLRQJHDMQPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O2S/c23-14-1-3-17(24)16(11-14)20-5-6-27(9-10-32-20)21(30)13-28-7-8-29(22(28)31)15-2-4-18(25)19(26)12-15/h1-4,11-12,20H,5-10,13H2.
What are the key properties of 1-(3,4-difluorophenyl)-3-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]imidazolidin-2-one?
1-(3,4-difluorophenyl)-3-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]imidazolidin-2-one has a molecular weight of 467.49 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]imidazolidin-2-one is sourced from PubChem (CID 90631873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).