N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide

C21H23N3O2S2 — CID 73452225

IUPACN-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)N(CCCN1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C21H23N3O2S2/c25-20(9-8-17-5-3-16-27-17)24(11-4-10-23-12-14-26-15-13-23)21-22-18-6-1-2-7-19(18)28-21/h1-3,5-9,16H,4,10-15H2
InChIKeyZWJXJNKOLFSIHQ-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.13
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide

N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 73452225) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID73452225
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)N(CCCN1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C21H23N3O2S2/c25-20(9-8-17-5-3-16-27-17)24(11-4-10-23-12-14-26-15-13-23)21-22-18-6-1-2-7-19(18)28-21/h1-3,5-9,16H,4,10-15H2
InChIKeyZWJXJNKOLFSIHQ-UHFFFAOYSA-N
XLogP4.13
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.13
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-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 18581827
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 73452275
(E)-N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 16824140
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 73452253
N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44934172
N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide;hydrochloride
CID 44934229
N-(1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30515858
N-(1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934267
(E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride
CID 44934953
N-(1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(3-morpholin-4-ylpropyl)pyrazole-3-carboxamide
CID 16847538
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide
CID 7622272
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-thiophen-2-ylacetamide;hydrochloride
CID 44919654

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide (CID 73452225) is N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide is O=C(C=Cc1cccs1)N(CCCN1CCOCC1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is ZWJXJNKOLFSIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c25-20(9-8-17-5-3-16-27-17)24(11-4-10-23-12-14-26-15-13-23)21-22-18-6-1-2-7-19(18)28-21/h1-3,5-9,16H,4,10-15H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide?
N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 413.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 73452225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).