N'-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

C20H34N4OS — CID 119144940

IUPACN'-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCC1(N2CCSCC2)CCCC1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C20H34N4OS/c1-21-19(23-12-15-16(13-23)18-5-4-17(15)25-18)22-14-20(6-2-3-7-20)24-8-10-26-11-9-24/h15-18H,2-14H2,1H3,(H,21,22)
InChIKeyHYXYGGSLWPHQOA-UHFFFAOYSA-N
MW378.59 g/mol
LogP2.03
Rot. Bonds3

About N'-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

N'-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119144940) has the molecular formula C20H34N4OS and a molecular weight of 378.59 g/mol. Its IUPAC name is N'-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119144940
Molecular FormulaC20H34N4OS
Molecular Weight378.59 g/mol
Exact Mass378.25
IUPAC NameN'-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCC1(N2CCSCC2)CCCC1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C20H34N4OS/c1-21-19(23-12-15-16(13-23)18-5-4-17(15)25-18)22-14-20(6-2-3-7-20)24-8-10-26-11-9-24/h15-18H,2-14H2,1H3,(H,21,22)
InChIKeyHYXYGGSLWPHQOA-UHFFFAOYSA-N
XLogP2.03
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
LogP ≤ 52.03
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'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119152828
N-[[1-(2-hydroxyethyl)cyclopentyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119157351
4-acetyl-N'-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119160236
N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119157675
N-(cyclohexylmethyl)-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144806
N-[2-(azepan-1-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144084
2-methyl-1-propyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111829013
N-(2-bromoprop-2-enyl)-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144980
N,N'-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144047
N'-methyl-N-(oxolan-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144810
1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111152258
1-cyclobutyl-1-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea
CID 71985715

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N'-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119144940) is N'-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N'-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is C/N=C(\NCC1(N2CCSCC2)CCCC1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N'-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is HYXYGGSLWPHQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4OS/c1-21-19(23-12-15-16(13-23)18-5-4-17(15)25-18)22-14-20(6-2-3-7-20)24-8-10-26-11-9-24/h15-18H,2-14H2,1H3,(H,21,22).
What are the key properties of N'-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N'-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 378.59 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119144940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).