N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide

C20H16ClN5O4S — CID 17203317

IUPACN-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nc1nnc(C2CC(=O)N(c3ccc(Cl)cc3)C2)s1
InChIInChI=1S/C20H16ClN5O4S/c21-14-3-7-15(8-4-14)25-11-13(10-18(25)28)19-23-24-20(31-19)22-17(27)9-12-1-5-16(6-2-12)26(29)30/h1-8,13H,9-11H2,(H,22,24,27)
InChIKeyWWUJHLOFNXLIEL-UHFFFAOYSA-N
MW457.90 g/mol
LogP3.80
Rot. Bonds6

About N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide

N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide (PubChem CID 17203317) has the molecular formula C20H16ClN5O4S and a molecular weight of 457.90 g/mol. Its IUPAC name is N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide
PubChem CID17203317
Molecular FormulaC20H16ClN5O4S
Molecular Weight457.90 g/mol
Exact Mass457.06
IUPAC NameN-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nc1nnc(C2CC(=O)N(c3ccc(Cl)cc3)C2)s1
InChIInChI=1S/C20H16ClN5O4S/c21-14-3-7-15(8-4-14)25-11-13(10-18(25)28)19-23-24-20(31-19)22-17(27)9-12-1-5-16(6-2-12)26(29)30/h1-8,13H,9-11H2,(H,22,24,27)
InChIKeyWWUJHLOFNXLIEL-UHFFFAOYSA-N
XLogP3.80
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.90
LogP ≤ 53.80
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

N-[5-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 40966508
(E)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 17203798
2,2,2-trichloro-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17203625
N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide
CID 17203972
N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 17203658
N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide
CID 17203531
2,5-dichloro-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203220
4-acetamido-N-[5-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966018
4-acetamido-N-[5-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966020
(E)-3-(2-chlorophenyl)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203498
2-(4-chlorophenoxy)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 17203730
5-chloro-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 17203515

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide (CID 17203317) is N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1nnc(C2CC(=O)N(c3ccc(Cl)cc3)C2)s1.
What is the InChIKey of N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide?
The InChIKey is WWUJHLOFNXLIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O4S/c21-14-3-7-15(8-4-14)25-11-13(10-18(25)28)19-23-24-20(31-19)22-17(27)9-12-1-5-16(6-2-12)26(29)30/h1-8,13H,9-11H2,(H,22,24,27).
What are the key properties of N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide?
N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide has a molecular weight of 457.90 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 17203317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).