N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide

C20H17ClN4O4 — CID 16959909

IUPACN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H17ClN4O4/c1-12-5-4-7-15(18(12)25(27)28)20(26)24(13-9-10-13)11-17-22-23-19(29-17)14-6-2-3-8-16(14)21/h2-8,13H,9-11H2,1H3
InChIKeyWZSTZNKZKYCERL-UHFFFAOYSA-N
MW412.83 g/mol
LogP4.41
Rot. Bonds6

About N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide (PubChem CID 16959909) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide
PubChem CID16959909
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H17ClN4O4/c1-12-5-4-7-15(18(12)25(27)28)20(26)24(13-9-10-13)11-17-22-23-19(29-17)14-6-2-3-8-16(14)21/h2-8,13H,9-11H2,1H3
InChIKeyWZSTZNKZKYCERL-UHFFFAOYSA-N
XLogP4.41
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide
CID 55333135
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-5-nitrothiophene-2-carboxamide
CID 39911748
4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbenzamide
CID 4806431
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-(dimethylamino)benzamide
CID 16557614
3,4,5,6-tetrachloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyridine-2-carboxamide
CID 16557654
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3,4-dimethoxybenzamide
CID 16557620
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 8011669
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-propan-2-yloxybenzamide
CID 16557574
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 16563402
5-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-1-benzofuran-2-carboxamide
CID 16561427
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-2-(4-methylphenyl)sulfanylacetamide
CID 39731359
N-cyclopropyl-3-methyl-2-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 18200620

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide (CID 16959909) is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c1[N+](=O)[O-].
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide?
The InChIKey is WZSTZNKZKYCERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c1-12-5-4-7-15(18(12)25(27)28)20(26)24(13-9-10-13)11-17-22-23-19(29-17)14-6-2-3-8-16(14)21/h2-8,13H,9-11H2,1H3.
What are the key properties of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide?
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide has a molecular weight of 412.83 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 16959909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).