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

C12H17N3OS — CID 79807519

IUPACN-[2-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCNCCc1nnc(-c2cscc2C)o1
InChIInChI=1S/C12H17N3OS/c1-3-5-13-6-4-11-14-15-12(16-11)10-8-17-7-9(10)2/h7-8,13H,3-6H2,1-2H3
InChIKeyNUODPCYVXYTHJW-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.65
Rot. Bonds6

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

N-[2-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine (PubChem CID 79807519) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is N-[2-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
PubChem CID79807519
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC NameN-[2-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCNCCc1nnc(-c2cscc2C)o1
InChIInChI=1S/C12H17N3OS/c1-3-5-13-6-4-11-14-15-12(16-11)10-8-17-7-9(10)2/h7-8,13H,3-6H2,1-2H3
InChIKeyNUODPCYVXYTHJW-UHFFFAOYSA-N
XLogP2.65
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.65
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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Related Compounds

N-[2-[5-(4,5-dimethylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 65238569
3-[5-(2,3-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62136756
N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]propan-1-amine
CID 62162393
N-[2-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 55044206
N-[2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 55044396
N-[2-[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 62163795
3-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 82890807
2-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62163779
N-[[5-(4-methylthiophen-3-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 79807638
3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62138175
2-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 82891184
methyl 5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole-2-carboxylate
CID 112619157

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine (CID 79807519) is N-[2-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine is CCCNCCc1nnc(-c2cscc2C)o1.
What is the InChIKey of N-[2-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine?
The InChIKey is NUODPCYVXYTHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-3-5-13-6-4-11-14-15-12(16-11)10-8-17-7-9(10)2/h7-8,13H,3-6H2,1-2H3.
What are the key properties of N-[2-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine?
N-[2-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine has a molecular weight of 251.35 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine is sourced from PubChem (CID 79807519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).