2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

C17H29N5OS — CID 111934509

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CC1CN2CCCC2CO1)NCCc1csc(C)n1
InChIInChI=1S/C17H29N5OS/c1-3-18-17(19-7-6-14-12-24-13(2)21-14)20-9-16-10-22-8-4-5-15(22)11-23-16/h12,15-16H,3-11H2,1-2H3,(H2,18,19,20)
InChIKeyKRJILOFBTWWQEQ-UHFFFAOYSA-N
MW351.52 g/mol
LogP1.41
Rot. Bonds6

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111934509) has the molecular formula C17H29N5OS and a molecular weight of 351.52 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111934509
Molecular FormulaC17H29N5OS
Molecular Weight351.52 g/mol
Exact Mass351.21
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CC1CN2CCCC2CO1)NCCc1csc(C)n1
InChIInChI=1S/C17H29N5OS/c1-3-18-17(19-7-6-14-12-24-13(2)21-14)20-9-16-10-22-8-4-5-15(22)11-23-16/h12,15-16H,3-11H2,1-2H3,(H2,18,19,20)
InChIKeyKRJILOFBTWWQEQ-UHFFFAOYSA-N
XLogP1.41
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-ethyl-2-[(4-methylmorpholin-2-yl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934549
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine
CID 111649694
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934778
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111410683
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111340442
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473920
1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932335
1-ethyl-2-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932793
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide
CID 111576454
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111270328
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111919973
1-ethyl-2-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111568714

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111934509) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is CCN/C(=N\CC1CN2CCCC2CO1)NCCc1csc(C)n1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is KRJILOFBTWWQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5OS/c1-3-18-17(19-7-6-14-12-24-13(2)21-14)20-9-16-10-22-8-4-5-15(22)11-23-16/h12,15-16H,3-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 351.52 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111934509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).