(E)-N-[3-(benzimidazol-1-yl)propyl]-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide

C20H21N5OS — CID 25358407

IUPAC(E)-N-[3-(benzimidazol-1-yl)propyl]-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
SMILESCc1cn2c(/C=C/C(=O)NCCCn3cnc4ccccc43)c(C)nc2s1
InChIInChI=1S/C20H21N5OS/c1-14-12-25-17(15(2)23-20(25)27-14)8-9-19(26)21-10-5-11-24-13-22-16-6-3-4-7-18(16)24/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,21,26)/b9-8+
InChIKeyUNJNJLJLYTXUHC-CMDGGOBGSA-N
MW379.49 g/mol
LogP3.58
Rot. Bonds6

About (E)-N-[3-(benzimidazol-1-yl)propyl]-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide

(E)-N-[3-(benzimidazol-1-yl)propyl]-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide (PubChem CID 25358407) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is (E)-N-[3-(benzimidazol-1-yl)propyl]-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(benzimidazol-1-yl)propyl]-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
PubChem CID25358407
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name(E)-N-[3-(benzimidazol-1-yl)propyl]-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
SMILESCc1cn2c(/C=C/C(=O)NCCCn3cnc4ccccc43)c(C)nc2s1
InChIInChI=1S/C20H21N5OS/c1-14-12-25-17(15(2)23-20(25)27-14)8-9-19(26)21-10-5-11-24-13-22-16-6-3-4-7-18(16)24/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,21,26)/b9-8+
InChIKeyUNJNJLJLYTXUHC-CMDGGOBGSA-N
XLogP3.58
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid
CID 60940726
(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-N-(2-methylpropyl)prop-2-enamide
CID 24559514
(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 24617864
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679
N-[3-(benzimidazol-1-yl)propyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 24553388
N-[3-(benzimidazol-1-yl)propyl]-3-(3-methylphenyl)propanamide
CID 51277131
N-[3-(benzimidazol-1-yl)propyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55615670
2-amino-N-[3-(benzimidazol-1-yl)propyl]-3-methylbutanamide
CID 61247629
1-amino-N-[3-(benzimidazol-1-yl)propyl]cyclopentane-1-carboxamide
CID 61250242
N-[3-(benzimidazol-1-yl)propyl]-4-ethoxybenzamide
CID 17499528
(E)-N-[4-(cyanomethoxy)phenyl]-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
CID 24559941

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(benzimidazol-1-yl)propyl]-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(benzimidazol-1-yl)propyl]-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide (CID 25358407) is (E)-N-[3-(benzimidazol-1-yl)propyl]-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(benzimidazol-1-yl)propyl]-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(benzimidazol-1-yl)propyl]-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide is Cc1cn2c(/C=C/C(=O)NCCCn3cnc4ccccc43)c(C)nc2s1.
What is the InChIKey of (E)-N-[3-(benzimidazol-1-yl)propyl]-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
The InChIKey is UNJNJLJLYTXUHC-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-14-12-25-17(15(2)23-20(25)27-14)8-9-19(26)21-10-5-11-24-13-22-16-6-3-4-7-18(16)24/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,21,26)/b9-8+.
What are the key properties of (E)-N-[3-(benzimidazol-1-yl)propyl]-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
(E)-N-[3-(benzimidazol-1-yl)propyl]-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide has a molecular weight of 379.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(benzimidazol-1-yl)propyl]-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 25358407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).