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

C16H24N4OS — CID 119144000

IUPACN'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCCc1csc(C)n1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C16H24N4OS/c1-10-19-11(9-22-10)5-6-18-16(17-2)20-7-12-13(8-20)15-4-3-14(12)21-15/h9,12-15H,3-8H2,1-2H3,(H,17,18)
InChIKeyDTVVCUGGQMXGAL-UHFFFAOYSA-N
MW320.46 g/mol
LogP1.68
Rot. Bonds3

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

N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119144000) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119144000
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC NameN'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCCc1csc(C)n1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C16H24N4OS/c1-10-19-11(9-22-10)5-6-18-16(17-2)20-7-12-13(8-20)15-4-3-14(12)21-15/h9,12-15H,3-8H2,1-2H3,(H,17,18)
InChIKeyDTVVCUGGQMXGAL-UHFFFAOYSA-N
XLogP1.68
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.68
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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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119144000) is N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is C/N=C(\NCCc1csc(C)n1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is DTVVCUGGQMXGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-10-19-11(9-22-10)5-6-18-16(17-2)20-7-12-13(8-20)15-4-3-14(12)21-15/h9,12-15H,3-8H2,1-2H3,(H,17,18).
What are the key properties of N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 320.46 g/mol, XLogP of 1.68, 3 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-methyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119144000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).