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

C20H24N3O3S+ — CID 7005428

IUPAC4-methoxy-N-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)NC(=Cc2cccs2)C(=O)N2CC[NH+](C)CC2)cc1
InChIInChI=1S/C20H23N3O3S/c1-22-9-11-23(12-10-22)20(25)18(14-17-4-3-13-27-17)21-19(24)15-5-7-16(26-2)8-6-15/h3-8,13-14H,9-12H2,1-2H3,(H,21,24)/p+1
InChIKeyUXGGKEDHHUXXSI-UHFFFAOYSA-O
MW386.50 g/mol
LogP0.88
Rot. Bonds5

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

4-methoxy-N-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 7005428) has the molecular formula C20H24N3O3S+ and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-methoxy-N-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID7005428
Molecular FormulaC20H24N3O3S+
Molecular Weight386.50 g/mol
Exact Mass386.15
IUPAC Name4-methoxy-N-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)NC(=Cc2cccs2)C(=O)N2CC[NH+](C)CC2)cc1
InChIInChI=1S/C20H23N3O3S/c1-22-9-11-23(12-10-22)20(25)18(14-17-4-3-13-27-17)21-19(24)15-5-7-16(26-2)8-6-15/h3-8,13-14H,9-12H2,1-2H3,(H,21,24)/p+1
InChIKeyUXGGKEDHHUXXSI-UHFFFAOYSA-O
XLogP0.88
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 7386626
N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2262557
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)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100723259
N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100742801
4-methoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-(2,4,4-trimethylpentan-2-ylamino)prop-1-en-2-yl]benzamide
CID 100545007
N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100565807
N-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 125052901
N-[(Z)-1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2100668

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 7005428) is 4-methoxy-N-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is COc1ccc(C(=O)NC(=Cc2cccs2)C(=O)N2CC[NH+](C)CC2)cc1.
What is the InChIKey of 4-methoxy-N-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is UXGGKEDHHUXXSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O3S/c1-22-9-11-23(12-10-22)20(25)18(14-17-4-3-13-27-17)21-19(24)15-5-7-16(26-2)8-6-15/h3-8,13-14H,9-12H2,1-2H3,(H,21,24)/p+1.
What are the key properties of 4-methoxy-N-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
4-methoxy-N-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 386.50 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 7005428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).