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

C14H23N3OS — CID 79089438

IUPACN-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(C2CN3CCCC3CO2)s1
InChIInChI=1S/C14H23N3OS/c1-2-5-15-7-12-8-16-14(19-12)13-9-17-6-3-4-11(17)10-18-13/h8,11,13,15H,2-7,9-10H2,1H3
InChIKeyGLNJQJNCIYGBEP-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.18
Rot. Bonds5

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

N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 79089438) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID79089438
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC NameN-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(C2CN3CCCC3CO2)s1
InChIInChI=1S/C14H23N3OS/c1-2-5-15-7-12-8-16-14(19-12)13-9-17-6-3-4-11(17)10-18-13/h8,11,13,15H,2-7,9-10H2,1H3
InChIKeyGLNJQJNCIYGBEP-UHFFFAOYSA-N
XLogP2.18
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 79089438) is N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1cnc(C2CN3CCCC3CO2)s1.
What is the InChIKey of N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is GLNJQJNCIYGBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-2-5-15-7-12-8-16-14(19-12)13-9-17-6-3-4-11(17)10-18-13/h8,11,13,15H,2-7,9-10H2,1H3.
What are the key properties of N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 281.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 79089438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).