4,5-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide

C22H21N5O6S — CID 17203320

IUPAC4,5-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2nnc(C3CC(=O)N(c4ccc(C)cc4)C3)s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H21N5O6S/c1-12-4-6-14(7-5-12)26-11-13(8-19(26)28)21-24-25-22(34-21)23-20(29)15-9-17(32-2)18(33-3)10-16(15)27(30)31/h4-7,9-10,13H,8,11H2,1-3H3,(H,23,25,29)
InChIKeyPKYGZSSHUYCYHR-UHFFFAOYSA-N
MW483.51 g/mol
LogP3.54
Rot. Bonds7

About 4,5-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide

4,5-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (PubChem CID 17203320) has the molecular formula C22H21N5O6S and a molecular weight of 483.51 g/mol. Its IUPAC name is 4,5-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
PubChem CID17203320
Molecular FormulaC22H21N5O6S
Molecular Weight483.51 g/mol
Exact Mass483.12
IUPAC Name4,5-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2nnc(C3CC(=O)N(c4ccc(C)cc4)C3)s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H21N5O6S/c1-12-4-6-14(7-5-12)26-11-13(8-19(26)28)21-24-25-22(34-21)23-20(29)15-9-17(32-2)18(33-3)10-16(15)27(30)31/h4-7,9-10,13H,8,11H2,1-3H3,(H,23,25,29)
InChIKeyPKYGZSSHUYCYHR-UHFFFAOYSA-N
XLogP3.54
TPSA136.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.54
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

4,5-dimethoxy-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17203323
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-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 17203010
5-chloro-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 17203515
4-chloro-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17203076
3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17203899
1-(4-methoxyphenyl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17204156
N-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 40966431
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 17202955
4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17204368
4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17203082
2,5-dichloro-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203217

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of 4,5-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (CID 17203320) is 4,5-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 4,5-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for 4,5-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is COc1cc(C(=O)Nc2nnc(C3CC(=O)N(c4ccc(C)cc4)C3)s2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The InChIKey is PKYGZSSHUYCYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O6S/c1-12-4-6-14(7-5-12)26-11-13(8-19(26)28)21-24-25-22(34-21)23-20(29)15-9-17(32-2)18(33-3)10-16(15)27(30)31/h4-7,9-10,13H,8,11H2,1-3H3,(H,23,25,29).
What are the key properties of 4,5-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
4,5-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide has a molecular weight of 483.51 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 17203320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).