N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide

C21H25N3OS2 — CID 78494453

IUPACN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCc1ccc2sc(N(CCCN(C)C)C(=O)C=Cc3cccs3)nc2c1C
InChIInChI=1S/C21H25N3OS2/c1-15-8-10-18-20(16(15)2)22-21(27-18)24(13-6-12-23(3)4)19(25)11-9-17-7-5-14-26-17/h5,7-11,14H,6,12-13H2,1-4H3
InChIKeyFIFVCUAHJDKIDL-UHFFFAOYSA-N
MW399.59 g/mol
LogP4.97
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide

N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 78494453) has the molecular formula C21H25N3OS2 and a molecular weight of 399.59 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
PubChem CID78494453
Molecular FormulaC21H25N3OS2
Molecular Weight399.59 g/mol
Exact Mass399.14
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCc1ccc2sc(N(CCCN(C)C)C(=O)C=Cc3cccs3)nc2c1C
InChIInChI=1S/C21H25N3OS2/c1-15-8-10-18-20(16(15)2)22-21(27-18)24(13-6-12-23(3)4)19(25)11-9-17-7-5-14-26-17/h5,7-11,14H,6,12-13H2,1-4H3
InChIKeyFIFVCUAHJDKIDL-UHFFFAOYSA-N
XLogP4.97
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.59
LogP ≤ 54.97
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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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-thiophen-2-ylprop-2-enamide
CID 74768865
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 73452705
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 78494435
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74907069
(E)-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-thiophen-2-ylprop-2-enamide
CID 7512519
(E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 7511489
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride
CID 53347284
N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 44522243
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 74912418
(E)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 7208043
4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43964153
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride
CID 44930998

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (CID 78494453) is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is Cc1ccc2sc(N(CCCN(C)C)C(=O)C=Cc3cccs3)nc2c1C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is FIFVCUAHJDKIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS2/c1-15-8-10-18-20(16(15)2)22-21(27-18)24(13-6-12-23(3)4)19(25)11-9-17-7-5-14-26-17/h5,7-11,14H,6,12-13H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 399.59 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 78494453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).