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

C21H20N4OS2 — CID 44522243

IUPACN-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCc1cccc2sc(N(CCCn3ccnc3)C(=O)C=Cc3cccs3)nc12
InChIInChI=1S/C21H20N4OS2/c1-16-5-2-7-18-20(16)23-21(28-18)25(12-4-11-24-13-10-22-15-24)19(26)9-8-17-6-3-14-27-17/h2-3,5-10,13-15H,4,11-12H2,1H3
InChIKeyAUUAGYVXUAJZTQ-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.00
Rot. Bonds7

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

N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 44522243) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
PubChem CID44522243
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC NameN-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCc1cccc2sc(N(CCCn3ccnc3)C(=O)C=Cc3cccs3)nc12
InChIInChI=1S/C21H20N4OS2/c1-16-5-2-7-18-20(16)23-21(28-18)25(12-4-11-24-13-10-22-15-24)19(26)9-8-17-6-3-14-27-17/h2-3,5-10,13-15H,4,11-12H2,1H3
InChIKeyAUUAGYVXUAJZTQ-UHFFFAOYSA-N
XLogP5.00
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 55.00
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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 73452705
(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 18589798
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 73452703
(E)-N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 16824140
N-(3-imidazol-1-ylpropyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 73452701
(E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 7511489
(E)-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride
CID 121055227
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 18589901
(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 18589863
N-(3-imidazol-1-ylpropyl)-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44908562
N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide;hydrochloride
CID 44908599
3-fluoro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18589825

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (CID 44522243) is N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is Cc1cccc2sc(N(CCCn3ccnc3)C(=O)C=Cc3cccs3)nc12.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is AUUAGYVXUAJZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-16-5-2-7-18-20(16)23-21(28-18)25(12-4-11-24-13-10-22-15-24)19(26)9-8-17-6-3-14-27-17/h2-3,5-10,13-15H,4,11-12H2,1H3.
What are the key properties of N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 408.55 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 44522243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).