2-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide

C12H15N5O2S3 — CID 2952549

IUPAC2-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
SMILESCCC(=O)Nc1nnc(SC(CC)C(=O)Nc2nccs2)s1
InChIInChI=1S/C12H15N5O2S3/c1-3-7(9(19)15-10-13-5-6-20-10)21-12-17-16-11(22-12)14-8(18)4-2/h5-7H,3-4H2,1-2H3,(H,13,15,19)(H,14,16,18)
InChIKeyNBVQHTVXMSEKFE-UHFFFAOYSA-N
MW357.49 g/mol
LogP2.85
Rot. Bonds7

About 2-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide

2-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 2952549) has the molecular formula C12H15N5O2S3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 2-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
PubChem CID2952549
Molecular FormulaC12H15N5O2S3
Molecular Weight357.49 g/mol
Exact Mass357.04
IUPAC Name2-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
SMILESCCC(=O)Nc1nnc(SC(CC)C(=O)Nc2nccs2)s1
InChIInChI=1S/C12H15N5O2S3/c1-3-7(9(19)15-10-13-5-6-20-10)21-12-17-16-11(22-12)14-8(18)4-2/h5-7H,3-4H2,1-2H3,(H,13,15,19)(H,14,16,18)
InChIKeyNBVQHTVXMSEKFE-UHFFFAOYSA-N
XLogP2.85
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of 2-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide (CID 2952549) is 2-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 2-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 2-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide is CCC(=O)Nc1nnc(SC(CC)C(=O)Nc2nccs2)s1.
What is the InChIKey of 2-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is NBVQHTVXMSEKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S3/c1-3-7(9(19)15-10-13-5-6-20-10)21-12-17-16-11(22-12)14-8(18)4-2/h5-7H,3-4H2,1-2H3,(H,13,15,19)(H,14,16,18).
What are the key properties of 2-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide?
2-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 357.49 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 2952549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).