2-N-(4-methoxyphenyl)-5-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-thiadiazole-2,5-dicarboxamide

C18H21N5O4S — CID 46353639

IUPAC2-N-(4-methoxyphenyl)-5-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESCOc1ccc(NC(=O)c2nnc(C(=O)NCCCN3CCCC3=O)s2)cc1
InChIInChI=1S/C18H21N5O4S/c1-27-13-7-5-12(6-8-13)20-16(26)18-22-21-17(28-18)15(25)19-9-3-11-23-10-2-4-14(23)24/h5-8H,2-4,9-11H2,1H3,(H,19,25)(H,20,26)
InChIKeyGAQOIXUMODPOSS-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.54
Rot. Bonds8

About 2-N-(4-methoxyphenyl)-5-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-thiadiazole-2,5-dicarboxamide

2-N-(4-methoxyphenyl)-5-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-thiadiazole-2,5-dicarboxamide (PubChem CID 46353639) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-N-(4-methoxyphenyl)-5-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-thiadiazole-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-(4-methoxyphenyl)-5-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-thiadiazole-2,5-dicarboxamide
PubChem CID46353639
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name2-N-(4-methoxyphenyl)-5-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESCOc1ccc(NC(=O)c2nnc(C(=O)NCCCN3CCCC3=O)s2)cc1
InChIInChI=1S/C18H21N5O4S/c1-27-13-7-5-12(6-8-13)20-16(26)18-22-21-17(28-18)15(25)19-9-3-11-23-10-2-4-14(23)24/h5-8H,2-4,9-11H2,1H3,(H,19,25)(H,20,26)
InChIKeyGAQOIXUMODPOSS-UHFFFAOYSA-N
XLogP1.54
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 2215682
6-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-2-carboxamide
CID 24949519
5-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354459
6-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-indole-2-carboxamide
CID 4908880
1-(4-methoxyphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757854
5-methoxy-3-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-indole-2-carboxamide
CID 4971080
1-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 108907537
3-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2,4-thiadiazole-5-carboxamide
CID 71807161
5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353630
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 9130268
4-methyl-2-(5-methylfuran-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
CID 38409110
N-(4-methoxyphenyl)-5-[(3R)-3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890785

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methoxyphenyl)-5-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-thiadiazole-2,5-dicarboxamide?
The IUPAC name of 2-N-(4-methoxyphenyl)-5-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-thiadiazole-2,5-dicarboxamide (CID 46353639) is 2-N-(4-methoxyphenyl)-5-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-thiadiazole-2,5-dicarboxamide.
What is the SMILES notation for 2-N-(4-methoxyphenyl)-5-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-thiadiazole-2,5-dicarboxamide?
The canonical SMILES for 2-N-(4-methoxyphenyl)-5-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-thiadiazole-2,5-dicarboxamide is COc1ccc(NC(=O)c2nnc(C(=O)NCCCN3CCCC3=O)s2)cc1.
What is the InChIKey of 2-N-(4-methoxyphenyl)-5-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-thiadiazole-2,5-dicarboxamide?
The InChIKey is GAQOIXUMODPOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-27-13-7-5-12(6-8-13)20-16(26)18-22-21-17(28-18)15(25)19-9-3-11-23-10-2-4-14(23)24/h5-8H,2-4,9-11H2,1H3,(H,19,25)(H,20,26).
What are the key properties of 2-N-(4-methoxyphenyl)-5-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-thiadiazole-2,5-dicarboxamide?
2-N-(4-methoxyphenyl)-5-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-thiadiazole-2,5-dicarboxamide has a molecular weight of 403.46 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methoxyphenyl)-5-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-thiadiazole-2,5-dicarboxamide is sourced from PubChem (CID 46353639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).