N-[[2-(1-benzothiophen-2-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine

C19H24N2OS — CID 46220400

IUPACN-[[2-(1-benzothiophen-2-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1coc(-c2cc3ccccc3s2)n1
InChIInChI=1S/C19H24N2OS/c1-3-4-5-8-14(2)20-12-16-13-22-19(21-16)18-11-15-9-6-7-10-17(15)23-18/h6-7,9-11,13-14,20H,3-5,8,12H2,1-2H3
InChIKeyQZTXOTDBHJYWOM-UHFFFAOYSA-N
MW328.48 g/mol
LogP5.61
Rot. Bonds8

About N-[[2-(1-benzothiophen-2-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine

N-[[2-(1-benzothiophen-2-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine (PubChem CID 46220400) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is N-[[2-(1-benzothiophen-2-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine.

Molecular Properties

Compound NameN-[[2-(1-benzothiophen-2-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine
PubChem CID46220400
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC NameN-[[2-(1-benzothiophen-2-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1coc(-c2cc3ccccc3s2)n1
InChIInChI=1S/C19H24N2OS/c1-3-4-5-8-14(2)20-12-16-13-22-19(21-16)18-11-15-9-6-7-10-17(15)23-18/h6-7,9-11,13-14,20H,3-5,8,12H2,1-2H3
InChIKeyQZTXOTDBHJYWOM-UHFFFAOYSA-N
XLogP5.61
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 55.61
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-(1-benzothiophen-2-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine?
The IUPAC name of N-[[2-(1-benzothiophen-2-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine (CID 46220400) is N-[[2-(1-benzothiophen-2-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine.
What is the SMILES notation for N-[[2-(1-benzothiophen-2-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine?
The canonical SMILES for N-[[2-(1-benzothiophen-2-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine is CCCCCC(C)NCc1coc(-c2cc3ccccc3s2)n1.
What is the InChIKey of N-[[2-(1-benzothiophen-2-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine?
The InChIKey is QZTXOTDBHJYWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-3-4-5-8-14(2)20-12-16-13-22-19(21-16)18-11-15-9-6-7-10-17(15)23-18/h6-7,9-11,13-14,20H,3-5,8,12H2,1-2H3.
What are the key properties of N-[[2-(1-benzothiophen-2-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine?
N-[[2-(1-benzothiophen-2-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine has a molecular weight of 328.48 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1-benzothiophen-2-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine is sourced from PubChem (CID 46220400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).