N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide

C16H14N4O4S — CID 43974276

IUPACN-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide
SMILESCc1ccc(Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])s3)o2)cc1C
InChIInChI=1S/C16H14N4O4S/c1-9-3-4-11(7-10(9)2)8-13-18-19-16(24-13)17-15(21)12-5-6-14(25-12)20(22)23/h3-7H,8H2,1-2H3,(H,17,19,21)
InChIKeyMSKNTXDCCLWDKK-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.50
Rot. Bonds5

About N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide

N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 43974276) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide
PubChem CID43974276
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC NameN-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide
SMILESCc1ccc(Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])s3)o2)cc1C
InChIInChI=1S/C16H14N4O4S/c1-9-3-4-11(7-10(9)2)8-13-18-19-16(24-13)17-15(21)12-5-6-14(25-12)20(22)23/h3-7H,8H2,1-2H3,(H,17,19,21)
InChIKeyMSKNTXDCCLWDKK-UHFFFAOYSA-N
XLogP3.50
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.50
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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Related Compounds

N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 16917522
N-(5-benzyl-1,3,4-oxadiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 16917352
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 43974208
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-nitrophenyl)acetamide
CID 43974466
5-bromo-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide
CID 43974245
N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 7244049
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 43974404
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,5-dimethoxybenzamide
CID 43974265
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 43974330
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxybenzamide
CID 43974321
5-bromo-2-chloro-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974453
2-chloro-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-fluorobenzamide
CID 43974470

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide (CID 43974276) is N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide is Cc1ccc(Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])s3)o2)cc1C.
What is the InChIKey of N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The InChIKey is MSKNTXDCCLWDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-9-3-4-11(7-10(9)2)8-13-18-19-16(24-13)17-15(21)12-5-6-14(25-12)20(22)23/h3-7H,8H2,1-2H3,(H,17,19,21).
What are the key properties of N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide?
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 358.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 43974276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).