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

C18H28N4OS — CID 119144272

IUPACN'-methyl-N-[2-(2-propan-2-yl-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(C)C)n1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C18H28N4OS/c1-11(2)17-21-12(10-24-17)6-7-20-18(19-3)22-8-13-14(9-22)16-5-4-15(13)23-16/h10-11,13-16H,4-9H2,1-3H3,(H,19,20)
InChIKeyYURIBAMHUSXAIU-UHFFFAOYSA-N
MW348.52 g/mol
LogP2.49
Rot. Bonds4

About N'-methyl-N-[2-(2-propan-2-yl-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-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119144272) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is N'-methyl-N-[2-(2-propan-2-yl-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-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119144272
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC NameN'-methyl-N-[2-(2-propan-2-yl-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(C)C)n1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C18H28N4OS/c1-11(2)17-21-12(10-24-17)6-7-20-18(19-3)22-8-13-14(9-22)16-5-4-15(13)23-16/h10-11,13-16H,4-9H2,1-3H3,(H,19,20)
InChIKeyYURIBAMHUSXAIU-UHFFFAOYSA-N
XLogP2.49
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.49
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-propan-2-yl-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-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119144272) is N'-methyl-N-[2-(2-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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(C)C)n1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is YURIBAMHUSXAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-11(2)17-21-12(10-24-17)6-7-20-18(19-3)22-8-13-14(9-22)16-5-4-15(13)23-16/h10-11,13-16H,4-9H2,1-3H3,(H,19,20).
What are the key properties of N'-methyl-N-[2-(2-propan-2-yl-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-propan-2-yl-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 348.52 g/mol, XLogP of 2.49, 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-propan-2-yl-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 119144272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).