N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

C16H26N4S — CID 109441593

IUPACN-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCc1cnc(CN/C(=N\C)N2CC3CCCCC3C2)s1
InChIInChI=1S/C16H26N4S/c1-3-14-8-18-15(21-14)9-19-16(17-2)20-10-12-6-4-5-7-13(12)11-20/h8,12-13H,3-7,9-11H2,1-2H3,(H,17,19)
InChIKeyCJHYSJWUUJVUFC-UHFFFAOYSA-N
MW306.48 g/mol
LogP2.90
Rot. Bonds3

About N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109441593) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109441593
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC NameN-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCc1cnc(CN/C(=N\C)N2CC3CCCCC3C2)s1
InChIInChI=1S/C16H26N4S/c1-3-14-8-18-15(21-14)9-19-16(17-2)20-10-12-6-4-5-7-13(12)11-20/h8,12-13H,3-7,9-11H2,1-2H3,(H,17,19)
InChIKeyCJHYSJWUUJVUFC-UHFFFAOYSA-N
XLogP2.90
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119157133
1-cyclopentyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111495651
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111511006
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441544
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111511005
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 119139670
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111465752
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379247
2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111517553
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 119139825
1-(1-cyclopentylpyrrolidin-3-yl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 119157142
N'-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442138

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109441593) is N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is CCc1cnc(CN/C(=N\C)N2CC3CCCCC3C2)s1.
What is the InChIKey of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is CJHYSJWUUJVUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-3-14-8-18-15(21-14)9-19-16(17-2)20-10-12-6-4-5-7-13(12)11-20/h8,12-13H,3-7,9-11H2,1-2H3,(H,17,19).
What are the key properties of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 306.48 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109441593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).