N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride

C21H24ClN3O2S2 — CID 73452275

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
SMILESCc1ccc2nc(N(CCN3CCOCC3)C(=O)C=Cc3cccs3)sc2c1.Cl
InChIInChI=1S/C21H23N3O2S2.ClH/c1-16-4-6-18-19(15-16)28-21(22-18)24(9-8-23-10-12-26-13-11-23)20(25)7-5-17-3-2-14-27-17;/h2-7,14-15H,8-13H2,1H3;1H
InChIKeyAOIYBKXFAPRREM-UHFFFAOYSA-N
MW450.03 g/mol
LogP4.47
Rot. Bonds6

About N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride

N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride (PubChem CID 73452275) has the molecular formula C21H24ClN3O2S2 and a molecular weight of 450.03 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
PubChem CID73452275
Molecular FormulaC21H24ClN3O2S2
Molecular Weight450.03 g/mol
Exact Mass449.10
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
SMILESCc1ccc2nc(N(CCN3CCOCC3)C(=O)C=Cc3cccs3)sc2c1.Cl
InChIInChI=1S/C21H23N3O2S2.ClH/c1-16-4-6-18-19(15-16)28-21(22-18)24(9-8-23-10-12-26-13-11-23)20(25)7-5-17-3-2-14-27-17;/h2-7,14-15H,8-13H2,1H3;1H
InChIKeyAOIYBKXFAPRREM-UHFFFAOYSA-N
XLogP4.47
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.03
LogP ≤ 54.47
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

N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 73452225
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997744
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium
CID 7207995
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
CID 7622640
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 18581827
3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 74592495
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
CID 29137990
(E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 24761833
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622225
4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 16823589
3,5-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137810
2-(4-fluorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 7622597

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride (CID 73452275) is N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride is Cc1ccc2nc(N(CCN3CCOCC3)C(=O)C=Cc3cccs3)sc2c1.Cl.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The InChIKey is AOIYBKXFAPRREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2.ClH/c1-16-4-6-18-19(15-16)28-21(22-18)24(9-8-23-10-12-26-13-11-23)20(25)7-5-17-3-2-14-27-17;/h2-7,14-15H,8-13H2,1H3;1H.
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride has a molecular weight of 450.03 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride is sourced from PubChem (CID 73452275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).