acetaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole;N-[2-(dimethylamino)ethyl]-N-ethyl-3-(methylamino)-1H-1,2,4-triazole-5-carboxamide

C23H33N7O3S — CID 144760882

IUPACacetaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole;N-[2-(dimethylamino)ethyl]-N-ethyl-3-(methylamino)-1H-1,2,4-triazole-5-carboxamide
SMILESCC=O.CCN(CCN(C)C)C(=O)c1nc(NC)n[nH]1.c1csc(-c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C11H9NOS.C10H20N6O.C2H4O/c1-2-10-8(3-5-13-10)7-9(1)11-12-4-6-14-11;1-5-16(7-6-15(3)4)9(17)8-12-10(11-2)14-13-8;1-2-3/h1-2,4,6-7H,3,5H2;5-7H2,1-4H3,(H2,11,12,13,14);2H,1H3
InChIKeyAWNMZGZWGTXIEO-UHFFFAOYSA-N
MW487.63 g/mol
LogP2.82
Rot. Bonds7

About acetaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole;N-[2-(dimethylamino)ethyl]-N-ethyl-3-(methylamino)-1H-1,2,4-triazole-5-carboxamide

acetaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole;N-[2-(dimethylamino)ethyl]-N-ethyl-3-(methylamino)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 144760882) has the molecular formula C23H33N7O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is acetaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole;N-[2-(dimethylamino)ethyl]-N-ethyl-3-(methylamino)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Nameacetaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole;N-[2-(dimethylamino)ethyl]-N-ethyl-3-(methylamino)-1H-1,2,4-triazole-5-carboxamide
PubChem CID144760882
Molecular FormulaC23H33N7O3S
Molecular Weight487.63 g/mol
Exact Mass487.24
IUPAC Nameacetaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole;N-[2-(dimethylamino)ethyl]-N-ethyl-3-(methylamino)-1H-1,2,4-triazole-5-carboxamide
SMILESCC=O.CCN(CCN(C)C)C(=O)c1nc(NC)n[nH]1.c1csc(-c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C11H9NOS.C10H20N6O.C2H4O/c1-2-10-8(3-5-13-10)7-9(1)11-12-4-6-14-11;1-5-16(7-6-15(3)4)9(17)8-12-10(11-2)14-13-8;1-2-3/h1-2,4,6-7H,3,5H2;5-7H2,1-4H3,(H2,11,12,13,14);2H,1H3
InChIKeyAWNMZGZWGTXIEO-UHFFFAOYSA-N
XLogP2.82
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze acetaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole;N-[2-(dimethylamino)ethyl]-N-ethyl-3-(methylamino)-1H-1,2,4-triazole-5-carboxamide with MolForge

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbaldehyde;[3-(methylamino)-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone
CID 145234814
3-(2,3-dihydro-1-benzofuran-5-yl)-2,7-dihydro-1,4-thiazepine-5-carbaldehyde;methyl 3-(methylamino)-1H-1,2,4-triazole-5-carboxylate
CID 144760828
3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(2-hydroxyethyl)-1,2-oxazole-5-carboxamide
CID 109468197
N-[6-(2,3-dihydro-1-benzofuran-5-yl)-2-pyridinyl]-2-(methylamino)acetamide
CID 120704421
3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-ethylamino]propanoic acid
CID 120516834
5-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1H-pyrazol-3-amine
CID 116827285
methyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]propanoate
CID 100677303
2-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]acetic acid
CID 116965649
N,N-diethyl-3-(1,3-thiazol-2-yl)benzamide
CID 110372127
N-(2-chloroethyl)-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 63395170
2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide;ethane;methylamino N-ethylmethanimidothioate
CID 144760842
methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-2-carboxylate
CID 116966357

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole;N-[2-(dimethylamino)ethyl]-N-ethyl-3-(methylamino)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of acetaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole;N-[2-(dimethylamino)ethyl]-N-ethyl-3-(methylamino)-1H-1,2,4-triazole-5-carboxamide (CID 144760882) is acetaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole;N-[2-(dimethylamino)ethyl]-N-ethyl-3-(methylamino)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for acetaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole;N-[2-(dimethylamino)ethyl]-N-ethyl-3-(methylamino)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for acetaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole;N-[2-(dimethylamino)ethyl]-N-ethyl-3-(methylamino)-1H-1,2,4-triazole-5-carboxamide is CC=O.CCN(CCN(C)C)C(=O)c1nc(NC)n[nH]1.c1csc(-c2ccc3c(c2)CCO3)n1.
What is the InChIKey of acetaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole;N-[2-(dimethylamino)ethyl]-N-ethyl-3-(methylamino)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is AWNMZGZWGTXIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NOS.C10H20N6O.C2H4O/c1-2-10-8(3-5-13-10)7-9(1)11-12-4-6-14-11;1-5-16(7-6-15(3)4)9(17)8-12-10(11-2)14-13-8;1-2-3/h1-2,4,6-7H,3,5H2;5-7H2,1-4H3,(H2,11,12,13,14);2H,1H3.
What are the key properties of acetaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole;N-[2-(dimethylamino)ethyl]-N-ethyl-3-(methylamino)-1H-1,2,4-triazole-5-carboxamide?
acetaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole;N-[2-(dimethylamino)ethyl]-N-ethyl-3-(methylamino)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole;N-[2-(dimethylamino)ethyl]-N-ethyl-3-(methylamino)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 144760882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).