3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C24H31N3O4S — CID 100544561

IUPAC3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCCCC2)cc1OC
InChIInChI=1S/C24H31N3O4S/c1-30-21-10-9-18(16-22(21)31-2)23(28)26-20(17-19-8-6-15-32-19)24(29)25-11-7-14-27-12-4-3-5-13-27/h6,8-10,15-17H,3-5,7,11-14H2,1-2H3,(H,25,29)(H,26,28)/b20-17-
InChIKeyZULIPCXWWCTVNN-JZJYNLBNSA-N
MW457.60 g/mol
LogP3.53
Rot. Bonds10

About 3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide

3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100544561) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID100544561
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCCCC2)cc1OC
InChIInChI=1S/C24H31N3O4S/c1-30-21-10-9-18(16-22(21)31-2)23(28)26-20(17-19-8-6-15-32-19)24(29)25-11-7-14-27-12-4-3-5-13-27/h6,8-10,15-17H,3-5,7,11-14H2,1-2H3,(H,25,29)(H,26,28)/b20-17-
InChIKeyZULIPCXWWCTVNN-JZJYNLBNSA-N
XLogP3.53
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 100549227
N-[1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 5023891
3,4-dimethoxy-N-[(Z)-3-oxo-3-[2-(4-propylphenoxy)ethylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100564907
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
N-[(Z)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 100611053
N-[3-(3-methoxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 3104263
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 139228872
N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide
CID 6618306
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
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
3,4-dimethoxy-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133160086

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100544561) is 3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCCCC2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is ZULIPCXWWCTVNN-JZJYNLBNSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-30-21-10-9-18(16-22(21)31-2)23(28)26-20(17-19-8-6-15-32-19)24(29)25-11-7-14-27-12-4-3-5-13-27/h6,8-10,15-17H,3-5,7,11-14H2,1-2H3,(H,25,29)(H,26,28)/b20-17-.
What are the key properties of 3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 457.60 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100544561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).