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

C16H27N3OS — CID 62448779

IUPACN-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(CN2CCOC3CCCCC32)cs1
InChIInChI=1S/C16H27N3OS/c1-2-7-17-10-16-18-13(12-21-16)11-19-8-9-20-15-6-4-3-5-14(15)19/h12,14-15,17H,2-11H2,1H3
InChIKeyHNRWGYBHYGVFMI-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.79
Rot. Bonds6

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

N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine (PubChem CID 62448779) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
PubChem CID62448779
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC NameN-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(CN2CCOC3CCCCC32)cs1
InChIInChI=1S/C16H27N3OS/c1-2-7-17-10-16-18-13(12-21-16)11-19-8-9-20-15-6-4-3-5-14(15)19/h12,14-15,17H,2-11H2,1H3
InChIKeyHNRWGYBHYGVFMI-UHFFFAOYSA-N
XLogP2.79
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine (CID 62448779) is N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine is CCCNCc1nc(CN2CCOC3CCCCC32)cs1.
What is the InChIKey of N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The InChIKey is HNRWGYBHYGVFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-2-7-17-10-16-18-13(12-21-16)11-19-8-9-20-15-6-4-3-5-14(15)19/h12,14-15,17H,2-11H2,1H3.
What are the key properties of N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine has a molecular weight of 309.48 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62448779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).