ethyl 3-[[2-[(4-cyanoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate

C24H26N4O3S — CID 18412429

IUPACethyl 3-[[2-[(4-cyanoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate
SMILESCCCN(CCC(=O)OCC)C(=O)c1ccc2sc(CNc3ccc(C#N)cc3)nc2c1
InChIInChI=1S/C24H26N4O3S/c1-3-12-28(13-11-23(29)31-4-2)24(30)18-7-10-21-20(14-18)27-22(32-21)16-26-19-8-5-17(15-25)6-9-19/h5-10,14,26H,3-4,11-13,16H2,1-2H3
InChIKeyVJIAAMWVGULGID-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.59
Rot. Bonds10

About ethyl 3-[[2-[(4-cyanoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate

ethyl 3-[[2-[(4-cyanoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate (PubChem CID 18412429) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-cyanoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(4-cyanoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate
PubChem CID18412429
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Nameethyl 3-[[2-[(4-cyanoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate
SMILESCCCN(CCC(=O)OCC)C(=O)c1ccc2sc(CNc3ccc(C#N)cc3)nc2c1
InChIInChI=1S/C24H26N4O3S/c1-3-12-28(13-11-23(29)31-4-2)24(30)18-7-10-21-20(14-18)27-22(32-21)16-26-19-8-5-17(15-25)6-9-19/h5-10,14,26H,3-4,11-13,16H2,1-2H3
InChIKeyVJIAAMWVGULGID-UHFFFAOYSA-N
XLogP4.59
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-[(4-cyanoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate with MolForge

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Related Compounds

ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate;hydrochloride
CID 18412321
ethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate
CID 141331251
ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrobromide
CID 24999987
ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 118041670
2-[(4-cyanoanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid
CID 150212570
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate
CID 18412721
ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]anilino)propanoate
CID 18412729
3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid
CID 15433216
methyl 2-[(4-cyanobenzoyl)-propylamino]acetate
CID 60766494
4-cyano-N-(2-hydroxyethyl)-N-propylbenzamide
CID 60655710
ethyl 2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetate
CID 61012902
ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412672

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4-cyanoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate?
The IUPAC name of ethyl 3-[[2-[(4-cyanoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate (CID 18412429) is ethyl 3-[[2-[(4-cyanoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[(4-cyanoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate?
The canonical SMILES for ethyl 3-[[2-[(4-cyanoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate is CCCN(CCC(=O)OCC)C(=O)c1ccc2sc(CNc3ccc(C#N)cc3)nc2c1.
What is the InChIKey of ethyl 3-[[2-[(4-cyanoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate?
The InChIKey is VJIAAMWVGULGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-3-12-28(13-11-23(29)31-4-2)24(30)18-7-10-21-20(14-18)27-22(32-21)16-26-19-8-5-17(15-25)6-9-19/h5-10,14,26H,3-4,11-13,16H2,1-2H3.
What are the key properties of ethyl 3-[[2-[(4-cyanoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate?
ethyl 3-[[2-[(4-cyanoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate has a molecular weight of 450.56 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(4-cyanoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate is sourced from PubChem (CID 18412429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).