ethyl 3-[2-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]amino]-4,5-dihydroimidazol-1-yl]propanoate

C18H19N5O3S — CID 101436173

IUPACethyl 3-[2-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]amino]-4,5-dihydroimidazol-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN=C1Nc1nnc(-c2cc3ccccc3o2)s1
InChIInChI=1S/C18H19N5O3S/c1-2-25-15(24)7-9-23-10-8-19-17(23)20-18-22-21-16(27-18)14-11-12-5-3-4-6-13(12)26-14/h3-6,11H,2,7-10H2,1H3,(H,19,20,22)
InChIKeyQAFNLDFCEZKYMG-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.99
Rot. Bonds6

About ethyl 3-[2-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]amino]-4,5-dihydroimidazol-1-yl]propanoate

ethyl 3-[2-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]amino]-4,5-dihydroimidazol-1-yl]propanoate (PubChem CID 101436173) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is ethyl 3-[2-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]amino]-4,5-dihydroimidazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]amino]-4,5-dihydroimidazol-1-yl]propanoate
PubChem CID101436173
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Nameethyl 3-[2-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]amino]-4,5-dihydroimidazol-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN=C1Nc1nnc(-c2cc3ccccc3o2)s1
InChIInChI=1S/C18H19N5O3S/c1-2-25-15(24)7-9-23-10-8-19-17(23)20-18-22-21-16(27-18)14-11-12-5-3-4-6-13(12)26-14/h3-6,11H,2,7-10H2,1H3,(H,19,20,22)
InChIKeyQAFNLDFCEZKYMG-UHFFFAOYSA-N
XLogP2.99
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-(1-benzofuran-2-yl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 114734476
5-(1-benzofuran-2-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)-1,3,4-thiadiazol-2-amine
CID 101436163
5-(1-benzofuran-2-yl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 114734394
N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
CID 11013568
ethyl 3-(1-benzofuran-2-ylmethylamino)propanoate
CID 53397244
ethyl 2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2467742
(2S)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 99834661
ethyl 5-(1-benzofuran-2-yl)-1,2-oxazole-3-carboxylate
CID 154791615
(3aR,7aS)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 167787007
methyl 5-amino-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 103199790
ethyl 2-[5-(1-benzofuran-2-yl)thiophen-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 66644957
3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 1121734

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]amino]-4,5-dihydroimidazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[2-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]amino]-4,5-dihydroimidazol-1-yl]propanoate (CID 101436173) is ethyl 3-[2-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]amino]-4,5-dihydroimidazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]amino]-4,5-dihydroimidazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]amino]-4,5-dihydroimidazol-1-yl]propanoate is CCOC(=O)CCN1CCN=C1Nc1nnc(-c2cc3ccccc3o2)s1.
What is the InChIKey of ethyl 3-[2-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]amino]-4,5-dihydroimidazol-1-yl]propanoate?
The InChIKey is QAFNLDFCEZKYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-2-25-15(24)7-9-23-10-8-19-17(23)20-18-22-21-16(27-18)14-11-12-5-3-4-6-13(12)26-14/h3-6,11H,2,7-10H2,1H3,(H,19,20,22).
What are the key properties of ethyl 3-[2-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]amino]-4,5-dihydroimidazol-1-yl]propanoate?
ethyl 3-[2-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]amino]-4,5-dihydroimidazol-1-yl]propanoate has a molecular weight of 385.45 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]amino]-4,5-dihydroimidazol-1-yl]propanoate is sourced from PubChem (CID 101436173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).