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

C15H22N2OS — CID 46220399

IUPACN-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1coc(-c2cccs2)n1
InChIInChI=1S/C15H22N2OS/c1-3-4-5-7-12(2)16-10-13-11-18-15(17-13)14-8-6-9-19-14/h6,8-9,11-12,16H,3-5,7,10H2,1-2H3
InChIKeyYLRUXGKHODQVDD-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.46
Rot. Bonds8

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

N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]heptan-2-amine (PubChem CID 46220399) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]heptan-2-amine.

Molecular Properties

Compound NameN-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]heptan-2-amine
PubChem CID46220399
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC NameN-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1coc(-c2cccs2)n1
InChIInChI=1S/C15H22N2OS/c1-3-4-5-7-12(2)16-10-13-11-18-15(17-13)14-8-6-9-19-14/h6,8-9,11-12,16H,3-5,7,10H2,1-2H3
InChIKeyYLRUXGKHODQVDD-UHFFFAOYSA-N
XLogP4.46
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.46
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-thiophen-2-yl-1,3-oxazol-4-yl)methyl]heptan-2-amine?
The IUPAC name of N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]heptan-2-amine (CID 46220399) is N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]heptan-2-amine.
What is the SMILES notation for N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]heptan-2-amine?
The canonical SMILES for N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]heptan-2-amine is CCCCCC(C)NCc1coc(-c2cccs2)n1.
What is the InChIKey of N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]heptan-2-amine?
The InChIKey is YLRUXGKHODQVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-3-4-5-7-12(2)16-10-13-11-18-15(17-13)14-8-6-9-19-14/h6,8-9,11-12,16H,3-5,7,10H2,1-2H3.
What are the key properties of N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]heptan-2-amine?
N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]heptan-2-amine has a molecular weight of 278.42 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]heptan-2-amine is sourced from PubChem (CID 46220399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).