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

C19H30N4OS — CID 119144164

IUPACN-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\CCc1nc(CC)c(C)s1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C19H30N4OS/c1-4-15-12(3)25-18(22-15)8-9-21-19(20-5-2)23-10-13-14(11-23)17-7-6-16(13)24-17/h13-14,16-17H,4-11H2,1-3H3,(H,20,21)
InChIKeyUFERGKHTRKUOSP-UHFFFAOYSA-N
MW362.54 g/mol
LogP2.63
Rot. Bonds5

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

N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119144164) has the molecular formula C19H30N4OS and a molecular weight of 362.54 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119144164
Molecular FormulaC19H30N4OS
Molecular Weight362.54 g/mol
Exact Mass362.21
IUPAC NameN-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\CCc1nc(CC)c(C)s1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C19H30N4OS/c1-4-15-12(3)25-18(22-15)8-9-21-19(20-5-2)23-10-13-14(11-23)17-7-6-16(13)24-17/h13-14,16-17H,4-11H2,1-3H3,(H,20,21)
InChIKeyUFERGKHTRKUOSP-UHFFFAOYSA-N
XLogP2.63
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 52.63
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-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119144164) is N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is CCN/C(=N\CCc1nc(CC)c(C)s1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is UFERGKHTRKUOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4OS/c1-4-15-12(3)25-18(22-15)8-9-21-19(20-5-2)23-10-13-14(11-23)17-7-6-16(13)24-17/h13-14,16-17H,4-11H2,1-3H3,(H,20,21).
What are the key properties of N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 362.54 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119144164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).