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

C22H21N5O7S — CID 17203323

IUPAC4,5-dimethoxy-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
SMILESCOc1ccc(N2CC(c3nnc(NC(=O)c4cc(OC)c(OC)cc4[N+](=O)[O-])s3)CC2=O)cc1
InChIInChI=1S/C22H21N5O7S/c1-32-14-6-4-13(5-7-14)26-11-12(8-19(26)28)21-24-25-22(35-21)23-20(29)15-9-17(33-2)18(34-3)10-16(15)27(30)31/h4-7,9-10,12H,8,11H2,1-3H3,(H,23,25,29)
InChIKeyPPNNNOIDHHVQSC-UHFFFAOYSA-N
MW499.51 g/mol
LogP3.24
Rot. Bonds8

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

4,5-dimethoxy-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (PubChem CID 17203323) has the molecular formula C22H21N5O7S and a molecular weight of 499.51 g/mol. Its IUPAC name is 4,5-dimethoxy-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-dimethoxy-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
PubChem CID17203323
Molecular FormulaC22H21N5O7S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC Name4,5-dimethoxy-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
SMILESCOc1ccc(N2CC(c3nnc(NC(=O)c4cc(OC)c(OC)cc4[N+](=O)[O-])s3)CC2=O)cc1
InChIInChI=1S/C22H21N5O7S/c1-32-14-6-4-13(5-7-14)26-11-12(8-19(26)28)21-24-25-22(35-21)23-20(29)15-9-17(33-2)18(34-3)10-16(15)27(30)31/h4-7,9-10,12H,8,11H2,1-3H3,(H,23,25,29)
InChIKeyPPNNNOIDHHVQSC-UHFFFAOYSA-N
XLogP3.24
TPSA146.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17203320
N-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 40966431
5-chloro-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 17203515
2-(2-methoxyphenyl)-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17203251
1-(4-methoxyphenyl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17204156
4-chloro-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 17203010
3-methyl-N-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 29063724
N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 17203358
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
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 17202955
1-cyclohexyl-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17204124

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of 4,5-dimethoxy-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (CID 17203323) is 4,5-dimethoxy-N-[5-[1-(4-methoxyphenyl)-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-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for 4,5-dimethoxy-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is COc1ccc(N2CC(c3nnc(NC(=O)c4cc(OC)c(OC)cc4[N+](=O)[O-])s3)CC2=O)cc1.
What is the InChIKey of 4,5-dimethoxy-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The InChIKey is PPNNNOIDHHVQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O7S/c1-32-14-6-4-13(5-7-14)26-11-12(8-19(26)28)21-24-25-22(35-21)23-20(29)15-9-17(33-2)18(34-3)10-16(15)27(30)31/h4-7,9-10,12H,8,11H2,1-3H3,(H,23,25,29).
What are the key properties of 4,5-dimethoxy-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
4,5-dimethoxy-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide has a molecular weight of 499.51 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 17203323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).