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

C21H23NO4S — CID 121192090

IUPAC(E)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1
InChIInChI=1S/C21H23NO4S/c1-26-19-10-7-17(8-11-19)9-12-21(23)22-14-13-20(27(24,25)16-15-22)18-5-3-2-4-6-18/h2-12,20H,13-16H2,1H3/b12-9+
InChIKeyGZJCAXSWHZCQEV-FMIVXFBMSA-N
MW385.49 g/mol
LogP3.10
Rot. Bonds4

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

(E)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 121192090) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is (E)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID121192090
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name(E)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1
InChIInChI=1S/C21H23NO4S/c1-26-19-10-7-17(8-11-19)9-12-21(23)22-14-13-20(27(24,25)16-15-22)18-5-3-2-4-6-18/h2-12,20H,13-16H2,1H3/b12-9+
InChIKeyGZJCAXSWHZCQEV-FMIVXFBMSA-N
XLogP3.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 121192034
3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 171130663
(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-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 129356062
(E)-3-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 887161
(E)-3-(3,4-dimethoxyphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one
CID 119104395
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280
(E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 27912646
2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]-5-phenyl-1,3-oxazol-4-one
CID 53427995
(E)-3-(4-methoxyphenyl)-1-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 53121877

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 121192090) is (E)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1.
What is the InChIKey of (E)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is GZJCAXSWHZCQEV-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-26-19-10-7-17(8-11-19)9-12-21(23)22-14-13-20(27(24,25)16-15-22)18-5-3-2-4-6-18/h2-12,20H,13-16H2,1H3/b12-9+.
What are the key properties of (E)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 385.49 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 121192090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).