N-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C16H27N3S — CID 62750277

IUPACN-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCC3CCCCC3C2)s1
InChIInChI=1S/C16H27N3S/c1-2-8-17-10-15-11-18-16(20-15)19-9-7-13-5-3-4-6-14(13)12-19/h11,13-14,17H,2-10,12H2,1H3
InChIKeyRMHPMWFSGSQQPJ-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.66
Rot. Bonds5

About N-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 62750277) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is N-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID62750277
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC NameN-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCC3CCCCC3C2)s1
InChIInChI=1S/C16H27N3S/c1-2-8-17-10-15-11-18-16(20-15)19-9-7-13-5-3-4-6-14(13)12-19/h11,13-14,17H,2-10,12H2,1H3
InChIKeyRMHPMWFSGSQQPJ-UHFFFAOYSA-N
XLogP3.66
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-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-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 62750277) is N-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1cnc(N2CCC3CCCCC3C2)s1.
What is the InChIKey of N-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is RMHPMWFSGSQQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-2-8-17-10-15-11-18-16(20-15)19-9-7-13-5-3-4-6-14(13)12-19/h11,13-14,17H,2-10,12H2,1H3.
What are the key properties of N-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 293.48 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 62750277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).