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

C16H27N3OS — CID 62448780

IUPACN-[[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nc(CN2CCOC3CCCCC32)cs1
InChIInChI=1S/C16H27N3OS/c1-12(2)17-9-16-18-13(11-21-16)10-19-7-8-20-15-6-4-3-5-14(15)19/h11-12,14-15,17H,3-10H2,1-2H3
InChIKeyZSWCZMSNDUELRH-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.78
Rot. Bonds5

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-2-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-2-amine (PubChem CID 62448780) 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-2-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-2-amine
PubChem CID62448780
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-2-amine
SMILESCC(C)NCc1nc(CN2CCOC3CCCCC32)cs1
InChIInChI=1S/C16H27N3OS/c1-12(2)17-9-16-18-13(11-21-16)10-19-7-8-20-15-6-4-3-5-14(15)19/h11-12,14-15,17H,3-10H2,1-2H3
InChIKeyZSWCZMSNDUELRH-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-2-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-2-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-2-amine (CID 62448780) 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-2-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-2-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-2-amine is CC(C)NCc1nc(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-2-amine?
The InChIKey is ZSWCZMSNDUELRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-12(2)17-9-16-18-13(11-21-16)10-19-7-8-20-15-6-4-3-5-14(15)19/h11-12,14-15,17H,3-10H2,1-2H3.
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-2-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-2-amine has a molecular weight of 309.48 g/mol, XLogP of 2.78, 5 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-2-amine is sourced from PubChem (CID 62448780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).