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

C17H13ClN4O4S — CID 39911748

IUPACN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-5-nitrothiophene-2-carboxamide
SMILESO=C(c1ccc([N+](=O)[O-])s1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1
InChIInChI=1S/C17H13ClN4O4S/c18-12-4-2-1-3-11(12)16-20-19-14(26-16)9-21(10-5-6-10)17(23)13-7-8-15(27-13)22(24)25/h1-4,7-8,10H,5-6,9H2
InChIKeyOYQXNULRVLKVOV-UHFFFAOYSA-N
MW404.84 g/mol
LogP4.16
Rot. Bonds6

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

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-5-nitrothiophene-2-carboxamide (PubChem CID 39911748) has the molecular formula C17H13ClN4O4S and a molecular weight of 404.84 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-5-nitrothiophene-2-carboxamide
PubChem CID39911748
Molecular FormulaC17H13ClN4O4S
Molecular Weight404.84 g/mol
Exact Mass404.03
IUPAC NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-5-nitrothiophene-2-carboxamide
SMILESO=C(c1ccc([N+](=O)[O-])s1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1
InChIInChI=1S/C17H13ClN4O4S/c18-12-4-2-1-3-11(12)16-20-19-14(26-16)9-21(10-5-6-10)17(23)13-7-8-15(27-13)22(24)25/h1-4,7-8,10H,5-6,9H2
InChIKeyOYQXNULRVLKVOV-UHFFFAOYSA-N
XLogP4.16
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 54.16
H-Bond Donors ≤ 50
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-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide
CID 16959909
4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbenzamide
CID 4806431
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-1-benzofuran-2-carboxamide
CID 8011669
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 16563402
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-(dimethylamino)benzamide
CID 16557614
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-4-propan-2-yloxybenzamide
CID 16557574
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 34430285
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
3-[cyclopropyl-(5-nitrothiophene-2-carbonyl)amino]propanoic acid
CID 60844872

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-5-nitrothiophene-2-carboxamide (CID 39911748) is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-5-nitrothiophene-2-carboxamide is O=C(c1ccc([N+](=O)[O-])s1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1.
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-5-nitrothiophene-2-carboxamide?
The InChIKey is OYQXNULRVLKVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O4S/c18-12-4-2-1-3-11(12)16-20-19-14(26-16)9-21(10-5-6-10)17(23)13-7-8-15(27-13)22(24)25/h1-4,7-8,10H,5-6,9H2.
What are the key properties of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-5-nitrothiophene-2-carboxamide?
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-5-nitrothiophene-2-carboxamide has a molecular weight of 404.84 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 39911748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).