4-(2,5-dioxopyrrolidin-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

C12H16N4O3S2 — CID 17035015

IUPAC4-(2,5-dioxopyrrolidin-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCSc1nnc(NC(=O)CCCN2C(=O)CCC2=O)s1
InChIInChI=1S/C12H16N4O3S2/c1-2-20-12-15-14-11(21-12)13-8(17)4-3-7-16-9(18)5-6-10(16)19/h2-7H2,1H3,(H,13,14,17)
InChIKeyQYXULXIYORATAU-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.52
Rot. Bonds7

About 4-(2,5-dioxopyrrolidin-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

4-(2,5-dioxopyrrolidin-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 17035015) has the molecular formula C12H16N4O3S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID17035015
Molecular FormulaC12H16N4O3S2
Molecular Weight328.42 g/mol
Exact Mass328.07
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCSc1nnc(NC(=O)CCCN2C(=O)CCC2=O)s1
InChIInChI=1S/C12H16N4O3S2/c1-2-20-12-15-14-11(21-12)13-8(17)4-3-7-16-9(18)5-6-10(16)19/h2-7H2,1H3,(H,13,14,17)
InChIKeyQYXULXIYORATAU-UHFFFAOYSA-N
XLogP1.52
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2-Oxo-2-piperidin-1-yl-ethylsulfanyl)-[1,3,4]thiadiazol-2-yl]-butyramide
CID 1084779
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N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutanamide
CID 663753
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-butylacetamide
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N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 895815
1-[2-[[5-(Ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]imidazolidin-2-one
CID 17403994
Cambridge id 6962708
CID 801760
3-(2,5-dioxopyrrolidin-1-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 1121701
1-tert-butyl-N-{5-[(2-methoxyethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-5-oxopyrrolidine-3-carboxamide
CID 6472199
N-cyclopropyl-N-[5-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783335
3-(2,5-dioxopyrrolidin-1-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 16450330
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 17035015) is 4-(2,5-dioxopyrrolidin-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is CCSc1nnc(NC(=O)CCCN2C(=O)CCC2=O)s1.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is QYXULXIYORATAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S2/c1-2-20-12-15-14-11(21-12)13-8(17)4-3-7-16-9(18)5-6-10(16)19/h2-7H2,1H3,(H,13,14,17).
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
4-(2,5-dioxopyrrolidin-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 328.42 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 17035015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).