3,4-dimethoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-en-2-yl]benzamide

C23H20N4O5S2 — CID 100602635

IUPAC3,4-dimethoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2nc(-c3cccs3)no2)cc1OC
InChIInChI=1S/C23H20N4O5S2/c1-30-17-8-7-14(11-18(17)31-2)22(28)25-16(12-15-5-3-9-33-15)23(29)24-13-20-26-21(27-32-20)19-6-4-10-34-19/h3-12H,13H2,1-2H3,(H,24,29)(H,25,28)/b16-12-
InChIKeyXQDVWIGMFUSIAI-VBKFSLOCSA-N
MW496.57 g/mol
LogP3.96
Rot. Bonds9

About 3,4-dimethoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-en-2-yl]benzamide

3,4-dimethoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-en-2-yl]benzamide (PubChem CID 100602635) has the molecular formula C23H20N4O5S2 and a molecular weight of 496.57 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-en-2-yl]benzamide
PubChem CID100602635
Molecular FormulaC23H20N4O5S2
Molecular Weight496.57 g/mol
Exact Mass496.09
IUPAC Name3,4-dimethoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2nc(-c3cccs3)no2)cc1OC
InChIInChI=1S/C23H20N4O5S2/c1-30-17-8-7-14(11-18(17)31-2)22(28)25-16(12-15-5-3-9-33-15)23(29)24-13-20-26-21(27-32-20)19-6-4-10-34-19/h3-12H,13H2,1-2H3,(H,24,29)(H,25,28)/b16-12-
InChIKeyXQDVWIGMFUSIAI-VBKFSLOCSA-N
XLogP3.96
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[(Z)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100697152
4-methoxy-3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 110632085
3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100544561
N-[(Z)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 100549227
N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 100709729
3-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,3,4-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
CID 100750484
3,4-dimethoxy-N-[(Z)-3-oxo-3-[2-(4-propylphenoxy)ethylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100564907
N-[(E)-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-1-oxopropan-2-ylidene]amino]thiophene-2-carboxamide
CID 43917184
3,4-dimethoxy-N-[(Z)-3-oxo-3-[[(2R)-1-phenoxypropan-2-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100602166
N-[(Z)-3-[1-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 133265147
3,4-dimethoxy-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133160086
4-methoxy-N-methyl-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
CID 87001861

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-en-2-yl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-en-2-yl]benzamide (CID 100602635) is 3,4-dimethoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-en-2-yl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-en-2-yl]benzamide is COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2nc(-c3cccs3)no2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-en-2-yl]benzamide?
The InChIKey is XQDVWIGMFUSIAI-VBKFSLOCSA-N. The full InChI is InChI=1S/C23H20N4O5S2/c1-30-17-8-7-14(11-18(17)31-2)22(28)25-16(12-15-5-3-9-33-15)23(29)24-13-20-26-21(27-32-20)19-6-4-10-34-19/h3-12H,13H2,1-2H3,(H,24,29)(H,25,28)/b16-12-.
What are the key properties of 3,4-dimethoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-en-2-yl]benzamide?
3,4-dimethoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-en-2-yl]benzamide has a molecular weight of 496.57 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 100602635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).