N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C18H21N5S — CID 110947068

IUPACN-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\Cc1cn2ccsc2n1)N1CCc2ccccc2C1
InChIInChI=1S/C18H21N5S/c1-2-19-17(20-11-16-13-23-9-10-24-18(23)21-16)22-8-7-14-5-3-4-6-15(14)12-22/h3-6,9-10,13H,2,7-8,11-12H2,1H3,(H,19,20)
InChIKeyILZZWNZWNSHEFU-UHFFFAOYSA-N
MW339.47 g/mol
LogP2.92
Rot. Bonds3

About N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 110947068) has the molecular formula C18H21N5S and a molecular weight of 339.47 g/mol. Its IUPAC name is N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID110947068
Molecular FormulaC18H21N5S
Molecular Weight339.47 g/mol
Exact Mass339.15
IUPAC NameN-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\Cc1cn2ccsc2n1)N1CCc2ccccc2C1
InChIInChI=1S/C18H21N5S/c1-2-19-17(20-11-16-13-23-9-10-24-18(23)21-16)22-8-7-14-5-3-4-6-15(14)12-22/h3-6,9-10,13H,2,7-8,11-12H2,1H3,(H,19,20)
InChIKeyILZZWNZWNSHEFU-UHFFFAOYSA-N
XLogP2.92
TPSA44.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263382
4-acetyl-N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)piperazine-1-carboximidamide
CID 110963229
N-ethyl-4-(2-fluorophenyl)-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)piperazine-1-carboximidamide
CID 111148651
ethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163529
N-ethyl-4-(furan-2-carbonyl)-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)piperazine-1-carboximidamide
CID 111167351
N-ethyl-4-(4-fluorophenyl)-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111165364
N,2-diethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486609
N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379139
N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728040
tert-butyl N-[1-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730497
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946417
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 109418342

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 110947068) is N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCN/C(=N\Cc1cn2ccsc2n1)N1CCc2ccccc2C1.
What is the InChIKey of N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is ILZZWNZWNSHEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S/c1-2-19-17(20-11-16-13-23-9-10-24-18(23)21-16)22-8-7-14-5-3-4-6-15(14)12-22/h3-6,9-10,13H,2,7-8,11-12H2,1H3,(H,19,20).
What are the key properties of N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 339.47 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 110947068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).