2-(1,3-benzodioxol-5-yl)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]ethanone

C20H21NO5S — CID 129357533

IUPAC2-(1,3-benzodioxol-5-yl)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CC[C@H](c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C20H21NO5S/c22-20(13-15-6-7-17-18(12-15)26-14-25-17)21-9-8-19(27(23,24)11-10-21)16-4-2-1-3-5-16/h1-7,12,19H,8-11,13-14H2/t19-/m1/s1
InChIKeySBCIVTMZMHQFQC-LJQANCHMSA-N
MW387.46 g/mol
LogP2.35
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]ethanone (PubChem CID 129357533) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]ethanone
PubChem CID129357533
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CC[C@H](c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C20H21NO5S/c22-20(13-15-6-7-17-18(12-15)26-14-25-17)21-9-8-19(27(23,24)11-10-21)16-4-2-1-3-5-16/h1-7,12,19H,8-11,13-14H2/t19-/m1/s1
InChIKeySBCIVTMZMHQFQC-LJQANCHMSA-N
XLogP2.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 171130663
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 121021523
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone
CID 121021514
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one
CID 121191965
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione
CID 121191951
(E)-3-(1,3-benzodioxol-5-yl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one
CID 121192349
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone
CID 121191984
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113004370

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]ethanone (CID 129357533) is 2-(1,3-benzodioxol-5-yl)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CC[C@H](c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]ethanone?
The InChIKey is SBCIVTMZMHQFQC-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21NO5S/c22-20(13-15-6-7-17-18(12-15)26-14-25-17)21-9-8-19(27(23,24)11-10-21)16-4-2-1-3-5-16/h1-7,12,19H,8-11,13-14H2/t19-/m1/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]ethanone has a molecular weight of 387.46 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 129357533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).