4-methyl-N-[(Z)-3-(3-morpholin-4-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C22H27N3O3S — CID 2131946

IUPAC4-methyl-N-[(Z)-3-(3-morpholin-4-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCOCC2)cc1
InChIInChI=1S/C22H27N3O3S/c1-17-5-7-18(8-6-17)21(26)24-20(16-19-4-2-15-29-19)22(27)23-9-3-10-25-11-13-28-14-12-25/h2,4-8,15-16H,3,9-14H2,1H3,(H,23,27)(H,24,26)/b20-16-
InChIKeyYNKDGXMYPCVFLF-SILNSSARSA-N
MW413.54 g/mol
LogP2.67
Rot. Bonds8

About 4-methyl-N-[(Z)-3-(3-morpholin-4-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

4-methyl-N-[(Z)-3-(3-morpholin-4-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 2131946) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-3-(3-morpholin-4-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-3-(3-morpholin-4-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID2131946
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name4-methyl-N-[(Z)-3-(3-morpholin-4-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCOCC2)cc1
InChIInChI=1S/C22H27N3O3S/c1-17-5-7-18(8-6-17)21(26)24-20(16-19-4-2-15-29-19)22(27)23-9-3-10-25-11-13-28-14-12-25/h2,4-8,15-16H,3,9-14H2,1H3,(H,23,27)(H,24,26)/b20-16-
InChIKeyYNKDGXMYPCVFLF-SILNSSARSA-N
XLogP2.67
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-3-(3-morpholin-4-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[(Z)-3-(3-morpholin-4-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 2131946) is 4-methyl-N-[(Z)-3-(3-morpholin-4-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[(Z)-3-(3-morpholin-4-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[(Z)-3-(3-morpholin-4-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCOCC2)cc1.
What is the InChIKey of 4-methyl-N-[(Z)-3-(3-morpholin-4-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is YNKDGXMYPCVFLF-SILNSSARSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-17-5-7-18(8-6-17)21(26)24-20(16-19-4-2-15-29-19)22(27)23-9-3-10-25-11-13-28-14-12-25/h2,4-8,15-16H,3,9-14H2,1H3,(H,23,27)(H,24,26)/b20-16-.
What are the key properties of 4-methyl-N-[(Z)-3-(3-morpholin-4-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
4-methyl-N-[(Z)-3-(3-morpholin-4-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 413.54 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-3-(3-morpholin-4-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2131946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).