N-[[2-(3-methoxypentan-3-yl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C17H32N2OS — CID 114368822

IUPACN-[[2-(3-methoxypentan-3-yl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(C(CC)(CC)OC)nc1CC(C)C
InChIInChI=1S/C17H32N2OS/c1-7-10-18-12-15-14(11-13(4)5)19-16(21-15)17(8-2,9-3)20-6/h13,18H,7-12H2,1-6H3
InChIKeyMYZFXOYZPSISKW-UHFFFAOYSA-N
MW312.52 g/mol
LogP4.50
Rot. Bonds10

About N-[[2-(3-methoxypentan-3-yl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-(3-methoxypentan-3-yl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 114368822) has the molecular formula C17H32N2OS and a molecular weight of 312.52 g/mol. Its IUPAC name is N-[[2-(3-methoxypentan-3-yl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-methoxypentan-3-yl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID114368822
Molecular FormulaC17H32N2OS
Molecular Weight312.52 g/mol
Exact Mass312.22
IUPAC NameN-[[2-(3-methoxypentan-3-yl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(C(CC)(CC)OC)nc1CC(C)C
InChIInChI=1S/C17H32N2OS/c1-7-10-18-12-15-14(11-13(4)5)19-16(21-15)17(8-2,9-3)20-6/h13,18H,7-12H2,1-6H3
InChIKeyMYZFXOYZPSISKW-UHFFFAOYSA-N
XLogP4.50
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[2-(3-methoxypentan-3-yl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-methoxypentan-3-yl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 114368822) is N-[[2-(3-methoxypentan-3-yl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-methoxypentan-3-yl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-methoxypentan-3-yl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(C(CC)(CC)OC)nc1CC(C)C.
What is the InChIKey of N-[[2-(3-methoxypentan-3-yl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is MYZFXOYZPSISKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2OS/c1-7-10-18-12-15-14(11-13(4)5)19-16(21-15)17(8-2,9-3)20-6/h13,18H,7-12H2,1-6H3.
What are the key properties of N-[[2-(3-methoxypentan-3-yl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(3-methoxypentan-3-yl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 312.52 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methoxypentan-3-yl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 114368822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).