3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide

C19H20N4O4S — CID 9144080

IUPAC3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide
SMILESCc1cc(C(=O)NCCCCCc2nc(-c3cccs3)no2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O4S/c1-13-12-14(8-9-15(13)23(25)26)19(24)20-10-4-2-3-7-17-21-18(22-27-17)16-6-5-11-28-16/h5-6,8-9,11-12H,2-4,7,10H2,1H3,(H,20,24)
InChIKeyRCVAWLDLRCCVAA-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.16
Rot. Bonds9

About 3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide

3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide (PubChem CID 9144080) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide
PubChem CID9144080
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide
SMILESCc1cc(C(=O)NCCCCCc2nc(-c3cccs3)no2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O4S/c1-13-12-14(8-9-15(13)23(25)26)19(24)20-10-4-2-3-7-17-21-18(22-27-17)16-6-5-11-28-16/h5-6,8-9,11-12H,2-4,7,10H2,1H3,(H,20,24)
InChIKeyRCVAWLDLRCCVAA-UHFFFAOYSA-N
XLogP4.16
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.16
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

3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 92801391
2-(4-methylphenyl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide
CID 9144259
4-methyl-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 51064599
2-fluoro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide
CID 9144215
3-cyano-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide
CID 9144170
ethyl N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]carbamate
CID 9144032
4-methyl-2-thiophen-2-yl-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 24517351
2-(2-fluorophenyl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide
CID 24504993
2-methyl-4-phenyl-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 24505031
N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]quinoline-2-carboxamide
CID 9144052
N-[2-oxo-2-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentylamino]ethyl]thiophene-2-carboxamide
CID 24550889
N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 24625234

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide (CID 9144080) is 3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide is Cc1cc(C(=O)NCCCCCc2nc(-c3cccs3)no2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide?
The InChIKey is RCVAWLDLRCCVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-13-12-14(8-9-15(13)23(25)26)19(24)20-10-4-2-3-7-17-21-18(22-27-17)16-6-5-11-28-16/h5-6,8-9,11-12H,2-4,7,10H2,1H3,(H,20,24).
What are the key properties of 3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide?
3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide has a molecular weight of 400.46 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide is sourced from PubChem (CID 9144080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).