N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C19H22N3O2S+ — CID 7386626

IUPACN-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESC[NH+]1CCN(C(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C19H21N3O2S/c1-21-9-11-22(12-10-21)19(24)17(14-16-8-5-13-25-16)20-18(23)15-6-3-2-4-7-15/h2-8,13-14H,9-12H2,1H3,(H,20,23)/p+1/b17-14+
InChIKeyDWNAWJAFSNKBAF-SAPNQHFASA-O
MW356.47 g/mol
LogP0.88
Rot. Bonds4

About N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 7386626) has the molecular formula C19H22N3O2S+ and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID7386626
Molecular FormulaC19H22N3O2S+
Molecular Weight356.47 g/mol
Exact Mass356.14
IUPAC NameN-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESC[NH+]1CCN(C(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C19H21N3O2S/c1-21-9-11-22(12-10-21)19(24)17(14-16-8-5-13-25-16)20-18(23)15-6-3-2-4-7-15/h2-8,13-14H,9-12H2,1H3,(H,20,23)/p+1/b17-14+
InChIKeyDWNAWJAFSNKBAF-SAPNQHFASA-O
XLogP0.88
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2262557
4-methoxy-N-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 7005428
N-[(Z)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 7918742
N-[(Z)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 6537272
N-[3-(azepan-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 1100441
ethyl 4-(2-benzamido-3-thiophen-2-ylprop-2-enoyl)piperazine-1-carboxylate
CID 997455
N-[(Z)-1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2100668
N-[(Z)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6946856
N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7285143
N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7405920
N-[3-(diethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3120736
N-(3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl)thiophene-2-carboxamide
CID 2909276

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 7386626) is N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is C[NH+]1CCN(C(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)CC1.
What is the InChIKey of N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is DWNAWJAFSNKBAF-SAPNQHFASA-O. The full InChI is InChI=1S/C19H21N3O2S/c1-21-9-11-22(12-10-21)19(24)17(14-16-8-5-13-25-16)20-18(23)15-6-3-2-4-7-15/h2-8,13-14H,9-12H2,1H3,(H,20,23)/p+1/b17-14+.
What are the key properties of N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 356.47 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 7386626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).