2-ethyl-N-(5-pyrrolidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)butanamide

C12H20N4O3S2 — CID 22517585

IUPAC2-ethyl-N-(5-pyrrolidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(CC)C(=O)Nc1nnc(S(=O)(=O)N2CCCC2)s1
InChIInChI=1S/C12H20N4O3S2/c1-3-9(4-2)10(17)13-11-14-15-12(20-11)21(18,19)16-7-5-6-8-16/h9H,3-8H2,1-2H3,(H,13,14,17)
InChIKeyGKXZPVNQABFOLW-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.70
Rot. Bonds6

About 2-ethyl-N-(5-pyrrolidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)butanamide

2-ethyl-N-(5-pyrrolidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 22517585) has the molecular formula C12H20N4O3S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-ethyl-N-(5-pyrrolidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-ethyl-N-(5-pyrrolidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID22517585
Molecular FormulaC12H20N4O3S2
Molecular Weight332.45 g/mol
Exact Mass332.10
IUPAC Name2-ethyl-N-(5-pyrrolidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(CC)C(=O)Nc1nnc(S(=O)(=O)N2CCCC2)s1
InChIInChI=1S/C12H20N4O3S2/c1-3-9(4-2)10(17)13-11-14-15-12(20-11)21(18,19)16-7-5-6-8-16/h9H,3-8H2,1-2H3,(H,13,14,17)
InChIKeyGKXZPVNQABFOLW-UHFFFAOYSA-N
XLogP1.70
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(5-pyrrolidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 2-ethyl-N-(5-pyrrolidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)butanamide (CID 22517585) is 2-ethyl-N-(5-pyrrolidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 2-ethyl-N-(5-pyrrolidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 2-ethyl-N-(5-pyrrolidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)butanamide is CCC(CC)C(=O)Nc1nnc(S(=O)(=O)N2CCCC2)s1.
What is the InChIKey of 2-ethyl-N-(5-pyrrolidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is GKXZPVNQABFOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S2/c1-3-9(4-2)10(17)13-11-14-15-12(20-11)21(18,19)16-7-5-6-8-16/h9H,3-8H2,1-2H3,(H,13,14,17).
What are the key properties of 2-ethyl-N-(5-pyrrolidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)butanamide?
2-ethyl-N-(5-pyrrolidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 332.45 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(5-pyrrolidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 22517585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).