3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one

C21H21NO5S — CID 171130663

IUPAC3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C21H21NO5S/c23-21(9-7-16-6-8-18-19(14-16)27-15-26-18)22-11-10-20(28(24,25)13-12-22)17-4-2-1-3-5-17/h1-9,14,20H,10-13,15H2
InChIKeySWWABAXCMOYENB-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.82
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one

3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one (PubChem CID 171130663) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
PubChem CID171130663
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C21H21NO5S/c23-21(9-7-16-6-8-18-19(14-16)27-15-26-18)22-11-10-20(28(24,25)13-12-22)17-4-2-1-3-5-17/h1-9,14,20H,10-13,15H2
InChIKeySWWABAXCMOYENB-UHFFFAOYSA-N
XLogP2.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
(E)-3-(1,3-benzodioxol-5-yl)-1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]prop-2-en-1-one
CID 129356767
2-(1,3-benzodioxol-5-yl)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]ethanone
CID 129357533
(E)-3-(4-chlorophenyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 121192034
(E)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 121192090
(E)-1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 129356062
(E)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 129356064
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8991238
4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]morpholine-3,5-dione
CID 131703185
3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 4876747
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide
CID 2171808

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one (CID 171130663) is 3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one is O=C(C=Cc1ccc2c(c1)OCO2)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one?
The InChIKey is SWWABAXCMOYENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c23-21(9-7-16-6-8-18-19(14-16)27-15-26-18)22-11-10-20(28(24,25)13-12-22)17-4-2-1-3-5-17/h1-9,14,20H,10-13,15H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one?
3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one has a molecular weight of 399.47 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 171130663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).