1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1,3-thiazol-5-yl)ethanamine

C12H19N3OS — CID 112643346

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1,3-thiazol-5-yl)ethanamine
SMILESNC(Cc1cncs1)C1CN2CCCC2CO1
InChIInChI=1S/C12H19N3OS/c13-11(4-10-5-14-8-17-10)12-6-15-3-1-2-9(15)7-16-12/h5,8-9,11-12H,1-4,6-7,13H2
InChIKeySRCQMIRBJJQJNH-UHFFFAOYSA-N
MW253.37 g/mol
LogP0.88
Rot. Bonds3

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1,3-thiazol-5-yl)ethanamine

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1,3-thiazol-5-yl)ethanamine (PubChem CID 112643346) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1,3-thiazol-5-yl)ethanamine.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1,3-thiazol-5-yl)ethanamine
PubChem CID112643346
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1,3-thiazol-5-yl)ethanamine
SMILESNC(Cc1cncs1)C1CN2CCCC2CO1
InChIInChI=1S/C12H19N3OS/c13-11(4-10-5-14-8-17-10)12-6-15-3-1-2-9(15)7-16-12/h5,8-9,11-12H,1-4,6-7,13H2
InChIKeySRCQMIRBJJQJNH-UHFFFAOYSA-N
XLogP0.88
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1,3-thiazol-5-yl)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1,3-thiazol-5-yl)ethanamine?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1,3-thiazol-5-yl)ethanamine (CID 112643346) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1,3-thiazol-5-yl)ethanamine.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1,3-thiazol-5-yl)ethanamine?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1,3-thiazol-5-yl)ethanamine is NC(Cc1cncs1)C1CN2CCCC2CO1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1,3-thiazol-5-yl)ethanamine?
The InChIKey is SRCQMIRBJJQJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c13-11(4-10-5-14-8-17-10)12-6-15-3-1-2-9(15)7-16-12/h5,8-9,11-12H,1-4,6-7,13H2.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1,3-thiazol-5-yl)ethanamine?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1,3-thiazol-5-yl)ethanamine has a molecular weight of 253.37 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1,3-thiazol-5-yl)ethanamine is sourced from PubChem (CID 112643346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).