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

C22H18N4O6S — CID 90563769

IUPAC4,5-dimethoxy-2-nitro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccccc2Cc2nc(-c3cccs3)no2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H18N4O6S/c1-30-17-11-14(16(26(28)29)12-18(17)31-2)22(27)23-15-7-4-3-6-13(15)10-20-24-21(25-32-20)19-8-5-9-33-19/h3-9,11-12H,10H2,1-2H3,(H,23,27)
InChIKeyDBKPICZKUHIGNP-UHFFFAOYSA-N
MW466.48 g/mol
LogP4.57
Rot. Bonds8

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

4,5-dimethoxy-2-nitro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide (PubChem CID 90563769) has the molecular formula C22H18N4O6S and a molecular weight of 466.48 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
PubChem CID90563769
Molecular FormulaC22H18N4O6S
Molecular Weight466.48 g/mol
Exact Mass466.09
IUPAC Name4,5-dimethoxy-2-nitro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccccc2Cc2nc(-c3cccs3)no2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H18N4O6S/c1-30-17-11-14(16(26(28)29)12-18(17)31-2)22(27)23-15-7-4-3-6-13(15)10-20-24-21(25-32-20)19-8-5-9-33-19/h3-9,11-12H,10H2,1-2H3,(H,23,27)
InChIKeyDBKPICZKUHIGNP-UHFFFAOYSA-N
XLogP4.57
TPSA129.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2,5-dichloro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
CID 90563709
2,4-dichloro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
CID 90563708
1-(3,5-dimethoxyphenyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
CID 90563892
N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]furan-3-carboxamide
CID 90563812
5-(furan-2-yl)-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1,2-oxazole-3-carboxamide
CID 86263846
N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]butanamide
CID 90563659
1-phenyl-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
CID 90563863
2-ethoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]naphthalene-1-carboxamide
CID 90563722
3-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]butanamide
CID 90563664
3,3-dimethyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]butanamide
CID 90563665
4-cyano-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
CID 90563793
3-fluoro-4-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide
CID 90563985

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide (CID 90563769) is 4,5-dimethoxy-2-nitro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide is COc1cc(C(=O)Nc2ccccc2Cc2nc(-c3cccs3)no2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide?
The InChIKey is DBKPICZKUHIGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O6S/c1-30-17-11-14(16(26(28)29)12-18(17)31-2)22(27)23-15-7-4-3-6-13(15)10-20-24-21(25-32-20)19-8-5-9-33-19/h3-9,11-12H,10H2,1-2H3,(H,23,27).
What are the key properties of 4,5-dimethoxy-2-nitro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide?
4,5-dimethoxy-2-nitro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide has a molecular weight of 466.48 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 90563769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).