2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide

C17H22N4O3S3 — CID 46617733

About 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide

2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 46617733) has the molecular formula C17H22N4O3S3 and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

• Compound Name: 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide
• PubChem CID: 46617733
• Molecular Formula: C17H22N4O3S3
• Molecular Weight: 426.59 g/mol
• Exact Mass: 426.09
• IUPAC Name: 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide
• SMILES: Cc1ccc(Nc2nnc(SC(C)C(=O)NC3CCS(=O)(=O)C3)s2)cc1C
• InChI: InChI=1S/C17H22N4O3S3/c1-10-4-5-13(8-11(10)2)19-16-20-21-17(26-16)25-12(3)15(22)18-14-6-7-27(23,24)9-14/h4-5,8,12,14H,6-7,9H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: SRHGSTIDZHBOEQ-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 101.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.59
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide?

The IUPAC name of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 46617733) is 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide.

What is the SMILES notation for 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide?

The canonical SMILES for 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide is Cc1ccc(Nc2nnc(SC(C)C(=O)NC3CCS(=O)(=O)C3)s2)cc1C.

What is the InChIKey of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide?

The InChIKey is SRHGSTIDZHBOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S3/c1-10-4-5-13(8-11(10)2)19-16-20-21-17(26-16)25-12(3)15(22)18-14-6-7-27(23,24)9-14/h4-5,8,12,14H,6-7,9H2,1-3H3,(H,18,22)(H,19,20).

What are the key properties of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide?

2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 426.59 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 46617733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).