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

C14H23N3OS — CID 55112209

IUPACN-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCOC3CCCC32)s1
InChIInChI=1S/C14H23N3OS/c1-2-6-15-9-11-10-16-14(19-11)17-7-8-18-13-5-3-4-12(13)17/h10,12-13,15H,2-9H2,1H3
InChIKeyGTMIZFSGKAAOIT-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.40
Rot. Bonds5

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

N-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 55112209) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is N-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID55112209
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC NameN-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCOC3CCCC32)s1
InChIInChI=1S/C14H23N3OS/c1-2-6-15-9-11-10-16-14(19-11)17-7-8-18-13-5-3-4-12(13)17/h10,12-13,15H,2-9H2,1H3
InChIKeyGTMIZFSGKAAOIT-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-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-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 55112209) is N-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1cnc(N2CCOC3CCCC32)s1.
What is the InChIKey of N-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is GTMIZFSGKAAOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-2-6-15-9-11-10-16-14(19-11)17-7-8-18-13-5-3-4-12(13)17/h10,12-13,15H,2-9H2,1H3.
What are the key properties of N-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 281.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 55112209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).