N-[[4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine

C15H27N3OS — CID 63705658

IUPACN-[[4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(CN(C)CC2CCOCC2)cs1
InChIInChI=1S/C15H27N3OS/c1-3-6-16-9-15-17-14(12-20-15)11-18(2)10-13-4-7-19-8-5-13/h12-13,16H,3-11H2,1-2H3
InChIKeyJBQNXWHGCWQMMK-UHFFFAOYSA-N
MW297.47 g/mol
LogP2.50
Rot. Bonds8

About N-[[4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine

N-[[4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine (PubChem CID 63705658) has the molecular formula C15H27N3OS and a molecular weight of 297.47 g/mol. Its IUPAC name is N-[[4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
PubChem CID63705658
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC NameN-[[4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(CN(C)CC2CCOCC2)cs1
InChIInChI=1S/C15H27N3OS/c1-3-6-16-9-15-17-14(12-20-15)11-18(2)10-13-4-7-19-8-5-13/h12-13,16H,3-11H2,1-2H3
InChIKeyJBQNXWHGCWQMMK-UHFFFAOYSA-N
XLogP2.50
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine (CID 63705658) is N-[[4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine is CCCNCc1nc(CN(C)CC2CCOCC2)cs1.
What is the InChIKey of N-[[4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The InChIKey is JBQNXWHGCWQMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-3-6-16-9-15-17-14(12-20-15)11-18(2)10-13-4-7-19-8-5-13/h12-13,16H,3-11H2,1-2H3.
What are the key properties of N-[[4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
N-[[4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine has a molecular weight of 297.47 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 63705658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).