2-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylidene]-N,N'-dibenzylpropanediamide

C25H26N4O3S — CID 46671151

IUPAC2-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylidene]-N,N'-dibenzylpropanediamide
SMILESCCN(C(C)=O)c1nc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cs1
InChIInChI=1S/C25H26N4O3S/c1-3-29(18(2)30)25-28-21(17-33-25)14-22(23(31)26-15-19-10-6-4-7-11-19)24(32)27-16-20-12-8-5-9-13-20/h4-14,17H,3,15-16H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyLNCJYOYJBAMBKW-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.53
Rot. Bonds9

About 2-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylidene]-N,N'-dibenzylpropanediamide

2-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylidene]-N,N'-dibenzylpropanediamide (PubChem CID 46671151) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylidene]-N,N'-dibenzylpropanediamide.

Molecular Properties

Compound Name2-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylidene]-N,N'-dibenzylpropanediamide
PubChem CID46671151
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name2-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylidene]-N,N'-dibenzylpropanediamide
SMILESCCN(C(C)=O)c1nc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cs1
InChIInChI=1S/C25H26N4O3S/c1-3-29(18(2)30)25-28-21(17-33-25)14-22(23(31)26-15-19-10-6-4-7-11-19)24(32)27-16-20-12-8-5-9-13-20/h4-14,17H,3,15-16H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyLNCJYOYJBAMBKW-UHFFFAOYSA-N
XLogP3.53
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[4-[(E)-3-oxo-3-phenylprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 46663321
N-[4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 30589060
(E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 30589158
N-[4-[(E)-2-cyano-3-(1-ethyl-2-phenylindol-3-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 30588951
2-methoxyethyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
CID 46663311
N-[4-[(Z)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 47046383
butyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
CID 46663317
N-ethyl-N-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 46663273
3-benzyl-1-methyl-1-(4-methyl-1,3-thiazol-2-yl)urea
CID 110748217
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-ethyl-N-phenylprop-2-enamide
CID 55363317
N-ethyl-N-[4-[(4-hydroxyanilino)methyl]-1,3-thiazol-2-yl]acetamide
CID 43742880
N-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 43037996

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylidene]-N,N'-dibenzylpropanediamide?
The IUPAC name of 2-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylidene]-N,N'-dibenzylpropanediamide (CID 46671151) is 2-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylidene]-N,N'-dibenzylpropanediamide.
What is the SMILES notation for 2-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylidene]-N,N'-dibenzylpropanediamide?
The canonical SMILES for 2-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylidene]-N,N'-dibenzylpropanediamide is CCN(C(C)=O)c1nc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cs1.
What is the InChIKey of 2-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylidene]-N,N'-dibenzylpropanediamide?
The InChIKey is LNCJYOYJBAMBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-3-29(18(2)30)25-28-21(17-33-25)14-22(23(31)26-15-19-10-6-4-7-11-19)24(32)27-16-20-12-8-5-9-13-20/h4-14,17H,3,15-16H2,1-2H3,(H,26,31)(H,27,32).
What are the key properties of 2-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylidene]-N,N'-dibenzylpropanediamide?
2-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylidene]-N,N'-dibenzylpropanediamide has a molecular weight of 462.58 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylidene]-N,N'-dibenzylpropanediamide is sourced from PubChem (CID 46671151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).