N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine

C9H10N4O3S — CID 114033455

IUPACN-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCNC(C)c1nnc(-c2ccc([N+](=O)[O-])s2)o1
InChIInChI=1S/C9H10N4O3S/c1-5(10-2)8-11-12-9(16-8)6-3-4-7(17-6)13(14)15/h3-5,10H,1-2H3
InChIKeyCOJLSSQJANMVNQ-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.99
Rot. Bonds4

About N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine

N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 114033455) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID114033455
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC NameN-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCNC(C)c1nnc(-c2ccc([N+](=O)[O-])s2)o1
InChIInChI=1S/C9H10N4O3S/c1-5(10-2)8-11-12-9(16-8)6-3-4-7(17-6)13(14)15/h3-5,10H,1-2H3
InChIKeyCOJLSSQJANMVNQ-UHFFFAOYSA-N
XLogP1.99
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine (CID 114033455) is N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine is CNC(C)c1nnc(-c2ccc([N+](=O)[O-])s2)o1.
What is the InChIKey of N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is COJLSSQJANMVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3S/c1-5(10-2)8-11-12-9(16-8)6-3-4-7(17-6)13(14)15/h3-5,10H,1-2H3.
What are the key properties of N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 254.27 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 114033455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).