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

C19H32IN5S — CID 109442014

IUPACN'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1csc(N2CCCC2)n1)N1CC2CCCCC2C1.I
InChIInChI=1S/C19H31N5S.HI/c1-20-18(24-12-15-6-2-3-7-16(15)13-24)21-9-8-17-14-25-19(22-17)23-10-4-5-11-23;/h14-16H,2-13H2,1H3,(H,20,21);1H
InChIKeyVONVJULYIWMSSA-UHFFFAOYSA-N
MW489.47 g/mol
LogP3.60
Rot. Bonds4

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

N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109442014) has the molecular formula C19H32IN5S and a molecular weight of 489.47 g/mol. Its IUPAC name is N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109442014
Molecular FormulaC19H32IN5S
Molecular Weight489.47 g/mol
Exact Mass489.14
IUPAC NameN'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1csc(N2CCCC2)n1)N1CC2CCCCC2C1.I
InChIInChI=1S/C19H31N5S.HI/c1-20-18(24-12-15-6-2-3-7-16(15)13-24)21-9-8-17-14-25-19(22-17)23-10-4-5-11-23;/h14-16H,2-13H2,1H3,(H,20,21);1H
InChIKeyVONVJULYIWMSSA-UHFFFAOYSA-N
XLogP3.60
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 53.60
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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'-methyl-2-(2-methylphenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 109480103
1-(2-methoxyethyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111825953
(3aR,7aR)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 97010506
N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]cyclobutanecarboxamide
CID 110398101
1-(3-methoxypropyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111826321
1-ethyl-2-propyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111829034
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443636
N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442890
methyl N-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamate
CID 110398213
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111831251
ethyl 4-[[N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111830639

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109442014) is N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCCc1csc(N2CCCC2)n1)N1CC2CCCCC2C1.I.
What is the InChIKey of N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is VONVJULYIWMSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5S.HI/c1-20-18(24-12-15-6-2-3-7-16(15)13-24)21-9-8-17-14-25-19(22-17)23-10-4-5-11-23;/h14-16H,2-13H2,1H3,(H,20,21);1H.
What are the key properties of N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 489.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109442014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).