[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate

C21H24N2O4S — CID 55646565

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate
SMILESCCC(CC)(Cc1nc2ccccc2s1)C(=O)OCC(=O)NCc1ccco1
InChIInChI=1S/C21H24N2O4S/c1-3-21(4-2,12-19-23-16-9-5-6-10-17(16)28-19)20(25)27-14-18(24)22-13-15-8-7-11-26-15/h5-11H,3-4,12-14H2,1-2H3,(H,22,24)
InChIKeyXKTWJTNEAURQJK-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.10
Rot. Bonds9

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate (PubChem CID 55646565) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate
PubChem CID55646565
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate
SMILESCCC(CC)(Cc1nc2ccccc2s1)C(=O)OCC(=O)NCc1ccco1
InChIInChI=1S/C21H24N2O4S/c1-3-21(4-2,12-19-23-16-9-5-6-10-17(16)28-19)20(25)27-14-18(24)22-13-15-8-7-11-26-15/h5-11H,3-4,12-14H2,1-2H3,(H,22,24)
InChIKeyXKTWJTNEAURQJK-UHFFFAOYSA-N
XLogP4.10
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate with MolForge

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Related Compounds

[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360405
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2364822
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(furan-2-ylmethylcarbamoylamino)acetamide
CID 87033245
N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride
CID 119626489
N-(1,3-benzothiazol-2-ylmethyl)-1-(furan-2-yl)methanamine
CID 28665164
N-(1,3-benzothiazol-2-ylmethyl)-2-ethoxyacetamide
CID 60657144
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
CID 38901082
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 9047433
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide
CID 120827419
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2570075
4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 112761133

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate (CID 55646565) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate is CCC(CC)(Cc1nc2ccccc2s1)C(=O)OCC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate?
The InChIKey is XKTWJTNEAURQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-21(4-2,12-19-23-16-9-5-6-10-17(16)28-19)20(25)27-14-18(24)22-13-15-8-7-11-26-15/h5-11H,3-4,12-14H2,1-2H3,(H,22,24).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate has a molecular weight of 400.50 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate is sourced from PubChem (CID 55646565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).