(E)-N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride

C20H19ClN4OS2 — CID 16824140

IUPAC(E)-N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1cccs1)N(CCCn1ccnc1)c1nc2ccccc2s1
InChIInChI=1S/C20H18N4OS2.ClH/c25-19(9-8-16-5-3-14-26-16)24(12-4-11-23-13-10-21-15-23)20-22-17-6-1-2-7-18(17)27-20;/h1-3,5-10,13-15H,4,11-12H2;1H/b9-8+;
InChIKeyWXXDROSXJJSASK-HRNDJLQDSA-N
MW430.99 g/mol
LogP5.11
Rot. Bonds7

About (E)-N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride

(E)-N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride (PubChem CID 16824140) has the molecular formula C20H19ClN4OS2 and a molecular weight of 430.99 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
PubChem CID16824140
Molecular FormulaC20H19ClN4OS2
Molecular Weight430.99 g/mol
Exact Mass430.07
IUPAC Name(E)-N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1cccs1)N(CCCn1ccnc1)c1nc2ccccc2s1
InChIInChI=1S/C20H18N4OS2.ClH/c25-19(9-8-16-5-3-14-26-16)24(12-4-11-23-13-10-21-15-23)20-22-17-6-1-2-7-18(17)27-20;/h1-3,5-10,13-15H,4,11-12H2;1H/b9-8+;
InChIKeyWXXDROSXJJSASK-HRNDJLQDSA-N
XLogP5.11
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.99
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 18589863
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 18589901
(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 18589798
N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 44522243
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 73452705
N-(3-imidazol-1-ylpropyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 73452701
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 73452703
N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 73452225
(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide;hydrochloride
CID 44908898
(E)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide;hydrochloride
CID 44909233
N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide
CID 18589785
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide
CID 18589895

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride (CID 16824140) is (E)-N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride is Cl.O=C(/C=C/c1cccs1)N(CCCn1ccnc1)c1nc2ccccc2s1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The InChIKey is WXXDROSXJJSASK-HRNDJLQDSA-N. The full InChI is InChI=1S/C20H18N4OS2.ClH/c25-19(9-8-16-5-3-14-26-16)24(12-4-11-23-13-10-21-15-23)20-22-17-6-1-2-7-18(17)27-20;/h1-3,5-10,13-15H,4,11-12H2;1H/b9-8+;.
What are the key properties of (E)-N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
(E)-N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride has a molecular weight of 430.99 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride is sourced from PubChem (CID 16824140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).