3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide

C20H17N5O4S — CID 17203899

IUPAC3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccccc4)C3)s2)c1[N+](=O)[O-]
InChIInChI=1S/C20H17N5O4S/c1-12-6-5-9-15(17(12)25(28)29)18(27)21-20-23-22-19(30-20)13-10-16(26)24(11-13)14-7-3-2-4-8-14/h2-9,13H,10-11H2,1H3,(H,21,23,27)
InChIKeyHQHGERXVGBYYNX-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.53
Rot. Bonds5

About 3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide

3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 17203899) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID17203899
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC Name3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccccc4)C3)s2)c1[N+](=O)[O-]
InChIInChI=1S/C20H17N5O4S/c1-12-6-5-9-15(17(12)25(28)29)18(27)21-20-23-22-19(30-20)13-10-16(26)24(11-13)14-7-3-2-4-8-14/h2-9,13H,10-11H2,1H3,(H,21,23,27)
InChIKeyHQHGERXVGBYYNX-UHFFFAOYSA-N
XLogP3.53
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.53
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

3-methyl-N-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 29063724
4-chloro-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17203076
N-[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 40966404
4,5-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17203320
N-[5-[(3S)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 27262189
3-benzamido-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17203887
N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide
CID 17203345
4,5-dimethoxy-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17203323
4-chloro-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 17203010
4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17203082
5-methyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 17203654
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 17202955

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide (CID 17203899) is 3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide is Cc1cccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccccc4)C3)s2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is HQHGERXVGBYYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c1-12-6-5-9-15(17(12)25(28)29)18(27)21-20-23-22-19(30-20)13-10-16(26)24(11-13)14-7-3-2-4-8-14/h2-9,13H,10-11H2,1H3,(H,21,23,27).
What are the key properties of 3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide?
3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 423.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 17203899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).