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

C16H22N4O3S2 — CID 22515483

IUPAC2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCSc1nnc(NC(=O)C(=O)c2cc(C)n(CCOC)c2C)s1
InChIInChI=1S/C16H22N4O3S2/c1-5-8-24-16-19-18-15(25-16)17-14(22)13(21)12-9-10(2)20(11(12)3)6-7-23-4/h9H,5-8H2,1-4H3,(H,17,18,22)
InChIKeyBVIOZOHKKITFLL-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.93
Rot. Bonds9

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

2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 22515483) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID22515483
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC Name2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCSc1nnc(NC(=O)C(=O)c2cc(C)n(CCOC)c2C)s1
InChIInChI=1S/C16H22N4O3S2/c1-5-8-24-16-19-18-15(25-16)17-14(22)13(21)12-9-10(2)20(11(12)3)6-7-23-4/h9H,5-8H2,1-4H3,(H,17,18,22)
InChIKeyBVIOZOHKKITFLL-UHFFFAOYSA-N
XLogP2.93
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

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
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
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7965216
ethyl N-[5-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55602460
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 16538829
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
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4819848
(2S)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 7263166
4-(2-oxo-2-phenylacetyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19226665
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 40682656
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide
CID 29270434
methyl 3-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7737920

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 22515483) is 2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-propylsulfanyl-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-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCCSc1nnc(NC(=O)C(=O)c2cc(C)n(CCOC)c2C)s1.
What is the InChIKey of 2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is BVIOZOHKKITFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-5-8-24-16-19-18-15(25-16)17-14(22)13(21)12-9-10(2)20(11(12)3)6-7-23-4/h9H,5-8H2,1-4H3,(H,17,18,22).
What are the key properties of 2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 382.51 g/mol, XLogP of 2.93, 9 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-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 22515483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).