2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide

C17H18N4O3S2 — CID 22515490

IUPAC2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCOCCn1c(C)cc(C(=O)C(=O)Nc2nnc(-c3cccs3)s2)c1C
InChIInChI=1S/C17H18N4O3S2/c1-10-9-12(11(2)21(10)6-7-24-3)14(22)15(23)18-17-20-19-16(26-17)13-5-4-8-25-13/h4-5,8-9H,6-7H2,1-3H3,(H,18,20,23)
InChIKeyBXLXWWDKHNRMOA-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.15
Rot. Bonds7

About 2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide

2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 22515490) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID22515490
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Name2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCOCCn1c(C)cc(C(=O)C(=O)Nc2nnc(-c3cccs3)s2)c1C
InChIInChI=1S/C17H18N4O3S2/c1-10-9-12(11(2)21(10)6-7-24-3)14(22)15(23)18-17-20-19-16(26-17)13-5-4-8-25-13/h4-5,8-9H,6-7H2,1-3H3,(H,18,20,23)
InChIKeyBXLXWWDKHNRMOA-UHFFFAOYSA-N
XLogP3.15
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetamide
CID 22515560
2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 22515483
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2529687
2-chloroethyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate
CID 108744063
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 43028741
2-methylpropyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate
CID 108744061
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 1080987
2-methyl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)furan-3-carboxamide
CID 1224004
1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 45240032
2,2-dimethyl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 1080990
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)naphthalene-1-carboxamide
CID 2881332
2-(4-methylphenyl)sulfanyl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 2201339

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide (CID 22515490) is 2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide is COCCn1c(C)cc(C(=O)C(=O)Nc2nnc(-c3cccs3)s2)c1C.
What is the InChIKey of 2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is BXLXWWDKHNRMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-10-9-12(11(2)21(10)6-7-24-3)14(22)15(23)18-17-20-19-16(26-17)13-5-4-8-25-13/h4-5,8-9H,6-7H2,1-3H3,(H,18,20,23).
What are the key properties of 2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 390.49 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 22515490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).