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

C15H25N3S — CID 55074045

IUPAC1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-2-yl]-N-methylmethanamine
SMILESCNCc1nc(CN2CCC3CCCCC3C2)cs1
InChIInChI=1S/C15H25N3S/c1-16-8-15-17-14(11-19-15)10-18-7-6-12-4-2-3-5-13(12)9-18/h11-13,16H,2-10H2,1H3
InChIKeyNIJXSUBMCBUFOP-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.87
Rot. Bonds4

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

1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-2-yl]-N-methylmethanamine (PubChem CID 55074045) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-2-yl]-N-methylmethanamine
PubChem CID55074045
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC Name1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-2-yl]-N-methylmethanamine
SMILESCNCc1nc(CN2CCC3CCCCC3C2)cs1
InChIInChI=1S/C15H25N3S/c1-16-8-15-17-14(11-19-15)10-18-7-6-12-4-2-3-5-13(12)9-18/h11-13,16H,2-10H2,1H3
InChIKeyNIJXSUBMCBUFOP-UHFFFAOYSA-N
XLogP2.87
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-2-yl]-N-methylmethanamine with MolForge

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Related Compounds

N,N-diethyl-1-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-amine
CID 63166798
N-methyl-1-[4-[(4-methylazepan-1-yl)methyl]-1,3-thiazol-2-yl]methanamine
CID 63626664
2-[4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 11940369
N-methyl-1-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]methanamine
CID 82193978
1-[[2-[(cyclopropylamino)methyl]-1,3-thiazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63167181
1-[4-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine
CID 62462682
N-[[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 79164532
N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 82752697
N-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidin-3-amine
CID 62545261
N-[[4-[(4-propylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]cyclopropanamine
CID 62439128
N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 62432430
N-[[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine
CID 102967937

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-2-yl]-N-methylmethanamine (CID 55074045) is 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-2-yl]-N-methylmethanamine is CNCc1nc(CN2CCC3CCCCC3C2)cs1.
What is the InChIKey of 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-2-yl]-N-methylmethanamine?
The InChIKey is NIJXSUBMCBUFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-16-8-15-17-14(11-19-15)10-18-7-6-12-4-2-3-5-13(12)9-18/h11-13,16H,2-10H2,1H3.
What are the key properties of 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-2-yl]-N-methylmethanamine?
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-2-yl]-N-methylmethanamine has a molecular weight of 279.45 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-2-yl]-N-methylmethanamine is sourced from PubChem (CID 55074045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).