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

C16H16N4O3S — CID 119123026

IUPAC2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine
SMILESCc1noc(CCNCc2ccc(-c3ccccc3[N+](=O)[O-])s2)n1
InChIInChI=1S/C16H16N4O3S/c1-11-18-16(23-19-11)8-9-17-10-12-6-7-15(24-12)13-4-2-3-5-14(13)20(21)22/h2-7,17H,8-10H2,1H3
InChIKeyPDDVYDUEJYNDLK-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.35
Rot. Bonds7

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

2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine (PubChem CID 119123026) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine
PubChem CID119123026
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine
SMILESCc1noc(CCNCc2ccc(-c3ccccc3[N+](=O)[O-])s2)n1
InChIInChI=1S/C16H16N4O3S/c1-11-18-16(23-19-11)8-9-17-10-12-6-7-15(24-12)13-4-2-3-5-14(13)20(21)22/h2-7,17H,8-10H2,1H3
InChIKeyPDDVYDUEJYNDLK-UHFFFAOYSA-N
XLogP3.35
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]ethanamine
CID 119123017
2-methylsulfonyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine
CID 119108362
N-[(3-fluoro-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417180
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 103647935
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine
CID 119123200
3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine
CID 119108348
N-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417109
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 103647951
N-[(2-chlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103648016
N-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106416358
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine
CID 54903766
2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
CID 106419648

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine?
The IUPAC name of 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine (CID 119123026) is 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine is Cc1noc(CCNCc2ccc(-c3ccccc3[N+](=O)[O-])s2)n1.
What is the InChIKey of 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine?
The InChIKey is PDDVYDUEJYNDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-11-18-16(23-19-11)8-9-17-10-12-6-7-15(24-12)13-4-2-3-5-14(13)20(21)22/h2-7,17H,8-10H2,1H3.
What are the key properties of 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine?
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine has a molecular weight of 344.40 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 119123026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).