N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine

C19H23N3OS — CID 112825951

IUPACN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
SMILESCc1cc(C(C)NCCCc2nc(-c3ccccc3)no2)c(C)s1
InChIInChI=1S/C19H23N3OS/c1-13-12-17(15(3)24-13)14(2)20-11-7-10-18-21-19(22-23-18)16-8-5-4-6-9-16/h4-6,8-9,12,14,20H,7,10-11H2,1-3H3
InChIKeyLBJVEPCGIISRQY-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.70
Rot. Bonds7

About N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine (PubChem CID 112825951) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
PubChem CID112825951
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
SMILESCc1cc(C(C)NCCCc2nc(-c3ccccc3)no2)c(C)s1
InChIInChI=1S/C19H23N3OS/c1-13-12-17(15(3)24-13)14(2)20-11-7-10-18-21-19(22-23-18)16-8-5-4-6-9-16/h4-6,8-9,12,14,20H,7,10-11H2,1-3H3
InChIKeyLBJVEPCGIISRQY-UHFFFAOYSA-N
XLogP4.70
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.70
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-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine?
The IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine (CID 112825951) is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine.
What is the SMILES notation for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine?
The canonical SMILES for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine is Cc1cc(C(C)NCCCc2nc(-c3ccccc3)no2)c(C)s1.
What is the InChIKey of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine?
The InChIKey is LBJVEPCGIISRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-13-12-17(15(3)24-13)14(2)20-11-7-10-18-21-19(22-23-18)16-8-5-4-6-9-16/h4-6,8-9,12,14,20H,7,10-11H2,1-3H3.
What are the key properties of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine?
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine has a molecular weight of 341.48 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine is sourced from PubChem (CID 112825951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).