(E)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride

C21H26ClN3OS2 — CID 24761872

IUPAC(E)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(C)cc2s1.Cl
InChIInChI=1S/C21H25N3OS2.ClH/c1-4-23(5-2)12-13-24(20(25)11-9-17-7-6-14-26-17)21-22-18-10-8-16(3)15-19(18)27-21;/h6-11,14-15H,4-5,12-13H2,1-3H3;1H/b11-9+;
InChIKeyWQRXLMNWIWHJCV-LBEJWNQZSA-N
MW436.05 g/mol
LogP5.48
Rot. Bonds8

About (E)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride

(E)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride (PubChem CID 24761872) has the molecular formula C21H26ClN3OS2 and a molecular weight of 436.05 g/mol. Its IUPAC name is (E)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
PubChem CID24761872
Molecular FormulaC21H26ClN3OS2
Molecular Weight436.05 g/mol
Exact Mass435.12
IUPAC Name(E)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(C)cc2s1.Cl
InChIInChI=1S/C21H25N3OS2.ClH/c1-4-23(5-2)12-13-24(20(25)11-9-17-7-6-14-26-17)21-22-18-10-8-16(3)15-19(18)27-21;/h6-11,14-15H,4-5,12-13H2,1-3H3;1H/b11-9+;
InChIKeyWQRXLMNWIWHJCV-LBEJWNQZSA-N
XLogP5.48
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.05
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride (CID 24761872) is (E)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride is CCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(C)cc2s1.Cl.
What is the InChIKey of (E)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The InChIKey is WQRXLMNWIWHJCV-LBEJWNQZSA-N. The full InChI is InChI=1S/C21H25N3OS2.ClH/c1-4-23(5-2)12-13-24(20(25)11-9-17-7-6-14-26-17)21-22-18-10-8-16(3)15-19(18)27-21;/h6-11,14-15H,4-5,12-13H2,1-3H3;1H/b11-9+;.
What are the key properties of (E)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
(E)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride has a molecular weight of 436.05 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride is sourced from PubChem (CID 24761872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).