N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C24H26N4O5S — CID 6494523

IUPACN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2CC(C(=O)Nc3nnc(Cc4ccc(OC)c(OC)c4)s3)CC2=O)cc1
InChIInChI=1S/C24H26N4O5S/c1-4-33-18-8-6-17(7-9-18)28-14-16(13-22(28)29)23(30)25-24-27-26-21(34-24)12-15-5-10-19(31-2)20(11-15)32-3/h5-11,16H,4,12-14H2,1-3H3,(H,25,27,30)
InChIKeyFFOMMYQHZUPCRT-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.54
Rot. Bonds9

About N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 6494523) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID6494523
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2CC(C(=O)Nc3nnc(Cc4ccc(OC)c(OC)c4)s3)CC2=O)cc1
InChIInChI=1S/C24H26N4O5S/c1-4-33-18-8-6-17(7-9-18)28-14-16(13-22(28)29)23(30)25-24-27-26-21(34-24)12-15-5-10-19(31-2)20(11-15)32-3/h5-11,16H,4,12-14H2,1-3H3,(H,25,27,30)
InChIKeyFFOMMYQHZUPCRT-UHFFFAOYSA-N
XLogP3.54
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-Ethoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (5-ethyl-[1,3,4]thiadiazol-2-yl)-amide
CID 6494528
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 3520565
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 4282022
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 4332506
1-(4-ethoxyphenyl)-N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 6494514
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6494533
1-(5-(3,4-Dimethoxybenzyl)-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 1388571
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2E)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-5-oxopyrrolidine-3-carboxamide
CID 4801271
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6493224
1-[5-(3,4-Dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea
CID 1075778
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-3-pyrrolidinecarboxamide
CID 3392370
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 4786322

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 6494523) is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(N2CC(C(=O)Nc3nnc(Cc4ccc(OC)c(OC)c4)s3)CC2=O)cc1.
What is the InChIKey of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FFOMMYQHZUPCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-4-33-18-8-6-17(7-9-18)28-14-16(13-22(28)29)23(30)25-24-27-26-21(34-24)12-15-5-10-19(31-2)20(11-15)32-3/h5-11,16H,4,12-14H2,1-3H3,(H,25,27,30).
What are the key properties of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 6494523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).