N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide

C21H25N3O2S2 — CID 78494435

IUPACN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCCOc1cccc2sc(N(CCCN(C)C)C(=O)C=Cc3cccs3)nc12
InChIInChI=1S/C21H25N3O2S2/c1-4-26-17-9-5-10-18-20(17)22-21(28-18)24(14-7-13-23(2)3)19(25)12-11-16-8-6-15-27-16/h5-6,8-12,15H,4,7,13-14H2,1-3H3
InChIKeyUSKTYCBIYWIHPR-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.75
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide

N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 78494435) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
PubChem CID78494435
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCCOc1cccc2sc(N(CCCN(C)C)C(=O)C=Cc3cccs3)nc12
InChIInChI=1S/C21H25N3O2S2/c1-4-26-17-9-5-10-18-20(17)22-21(28-18)24(14-7-13-23(2)3)19(25)12-11-16-8-6-15-27-16/h5-6,8-12,15H,4,7,13-14H2,1-3H3
InChIKeyUSKTYCBIYWIHPR-UHFFFAOYSA-N
XLogP4.75
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.75
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-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 78494453
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide;hydrochloride
CID 44919607
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide
CID 7512408
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-thiophen-2-ylprop-2-enamide
CID 74768865
(Z)-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41343770
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide chloride
CID 53351116
(E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 7511489
N-[3-(dimethylamino)propyl]-4-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930385
4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512370
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41026342
N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 16799131
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide;hydrochloride
CID 44930384

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (CID 78494435) is N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is CCOc1cccc2sc(N(CCCN(C)C)C(=O)C=Cc3cccs3)nc12.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is USKTYCBIYWIHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c1-4-26-17-9-5-10-18-20(17)22-21(28-18)24(14-7-13-23(2)3)19(25)12-11-16-8-6-15-27-16/h5-6,8-12,15H,4,7,13-14H2,1-3H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 415.58 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 78494435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).