N-methyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

C19H22N4OS3 — CID 8911488

About N-methyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

N-methyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 8911488) has the molecular formula C19H22N4OS3 and a molecular weight of 418.61 g/mol. Its IUPAC name is N-methyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-methyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 8911488
• Molecular Formula: C19H22N4OS3
• Molecular Weight: 418.61 g/mol
• Exact Mass: 418.10
• IUPAC Name: N-methyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CC(C)c1ccc(Nc2nnc(SCC(=O)N(C)Cc3cccs3)s2)cc1
• InChI: InChI=1S/C19H22N4OS3/c1-13(2)14-6-8-15(9-7-14)20-18-21-22-19(27-18)26-12-17(24)23(3)11-16-5-4-10-25-16/h4-10,13H,11-12H2,1-3H3,(H,20,21)
• InChIKey: CJDMESQPUDDLPJ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.61
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-methyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 8911488) is N-methyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-methyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-methyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is CC(C)c1ccc(Nc2nnc(SCC(=O)N(C)Cc3cccs3)s2)cc1.

What is the InChIKey of N-methyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is CJDMESQPUDDLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS3/c1-13(2)14-6-8-15(9-7-14)20-18-21-22-19(27-18)26-12-17(24)23(3)11-16-5-4-10-25-16/h4-10,13H,11-12H2,1-3H3,(H,20,21).

What are the key properties of N-methyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?

N-methyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 418.61 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 8911488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).