N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine

C16H27N3OS — CID 62768632

IUPACN-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(N2CCOC3CCCCC32)nc1C
InChIInChI=1S/C16H27N3OS/c1-3-8-17-11-15-12(2)18-16(21-15)19-9-10-20-14-7-5-4-6-13(14)19/h13-14,17H,3-11H2,1-2H3
InChIKeyNAGXYVHOWIFLBT-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.10
Rot. Bonds5

About N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 62768632) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID62768632
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC NameN-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(N2CCOC3CCCCC32)nc1C
InChIInChI=1S/C16H27N3OS/c1-3-8-17-11-15-12(2)18-16(21-15)19-9-10-20-14-7-5-4-6-13(14)19/h13-14,17H,3-11H2,1-2H3
InChIKeyNAGXYVHOWIFLBT-UHFFFAOYSA-N
XLogP3.10
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-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-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 62768632) is N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(N2CCOC3CCCCC32)nc1C.
What is the InChIKey of N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is NAGXYVHOWIFLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-3-8-17-11-15-12(2)18-16(21-15)19-9-10-20-14-7-5-4-6-13(14)19/h13-14,17H,3-11H2,1-2H3.
What are the key properties of N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 309.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 62768632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).