4-methyl-N-[(Z)-1-(3-methylthiophen-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide

C23H29N3O3S — CID 2891946

IUPAC4-methyl-N-[(Z)-1-(3-methylthiophen-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C\c2sccc2C)C(=O)NCCCN2CCOCC2)cc1
InChIInChI=1S/C23H29N3O3S/c1-17-4-6-19(7-5-17)22(27)25-20(16-21-18(2)8-15-30-21)23(28)24-9-3-10-26-11-13-29-14-12-26/h4-8,15-16H,3,9-14H2,1-2H3,(H,24,28)(H,25,27)/b20-16-
InChIKeyLOZMLXMNJWVBHE-SILNSSARSA-N
MW427.57 g/mol
LogP2.97
Rot. Bonds8

About 4-methyl-N-[(Z)-1-(3-methylthiophen-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide

4-methyl-N-[(Z)-1-(3-methylthiophen-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2891946) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-1-(3-methylthiophen-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-1-(3-methylthiophen-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2891946
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name4-methyl-N-[(Z)-1-(3-methylthiophen-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C\c2sccc2C)C(=O)NCCCN2CCOCC2)cc1
InChIInChI=1S/C23H29N3O3S/c1-17-4-6-19(7-5-17)22(27)25-20(16-21-18(2)8-15-30-21)23(28)24-9-3-10-26-11-13-29-14-12-26/h4-8,15-16H,3,9-14H2,1-2H3,(H,24,28)(H,25,27)/b20-16-
InChIKeyLOZMLXMNJWVBHE-SILNSSARSA-N
XLogP2.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.97
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)-1-(3-methylthiophen-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[(Z)-1-(3-methylthiophen-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 2891946) is 4-methyl-N-[(Z)-1-(3-methylthiophen-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[(Z)-1-(3-methylthiophen-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[(Z)-1-(3-methylthiophen-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(C(=O)N/C(=C\c2sccc2C)C(=O)NCCCN2CCOCC2)cc1.
What is the InChIKey of 4-methyl-N-[(Z)-1-(3-methylthiophen-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is LOZMLXMNJWVBHE-SILNSSARSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-17-4-6-19(7-5-17)22(27)25-20(16-21-18(2)8-15-30-21)23(28)24-9-3-10-26-11-13-29-14-12-26/h4-8,15-16H,3,9-14H2,1-2H3,(H,24,28)(H,25,27)/b20-16-.
What are the key properties of 4-methyl-N-[(Z)-1-(3-methylthiophen-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide?
4-methyl-N-[(Z)-1-(3-methylthiophen-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 427.57 g/mol, XLogP of 2.97, 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)-1-(3-methylthiophen-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2891946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).