3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one

C20H20N2O5S — CID 121191958

IUPAC3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccccc21)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C20H20N2O5S/c23-19(14-22-16-8-4-5-9-17(16)27-20(22)24)21-11-10-18(28(25,26)13-12-21)15-6-2-1-3-7-15/h1-9,18H,10-14H2
InChIKeyUJIWAISLRPYGHH-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.98
Rot. Bonds3

About 3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 121191958) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID121191958
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccccc21)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C20H20N2O5S/c23-19(14-22-16-8-4-5-9-17(16)27-20(22)24)21-11-10-18(28(25,26)13-12-21)15-6-2-1-3-7-15/h1-9,18H,10-14H2
InChIKeyUJIWAISLRPYGHH-UHFFFAOYSA-N
XLogP1.98
TPSA89.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione
CID 121191951
3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 79029576
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2093488
3-[2-oxo-2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 71786887
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone
CID 121191984
2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 121191833
3-cyclopropyl-1-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 126852915
3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 35609884
3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one
CID 121191965
2-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)chromen-4-one
CID 121191939
3-[2-[(2R)-2-(3,5-dichlorophenyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 97106602
3-[(3R)-1-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100727385

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one (CID 121191958) is 3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2ccccc21)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of 3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is UJIWAISLRPYGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c23-19(14-22-16-8-4-5-9-17(16)27-20(22)24)21-11-10-18(28(25,26)13-12-21)15-6-2-1-3-7-15/h1-9,18H,10-14H2.
What are the key properties of 3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one?
3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 400.46 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 121191958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).