2-[4-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide

C22H21N5OS3 — CID 52756425

About 2-[4-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide

2-[4-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 52756425) has the molecular formula C22H21N5OS3 and a molecular weight of 467.65 g/mol. Its IUPAC name is 2-[4-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
• PubChem CID: 52756425
• Molecular Formula: C22H21N5OS3
• Molecular Weight: 467.65 g/mol
• Exact Mass: 467.09
• IUPAC Name: 2-[4-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
• SMILES: Cc1ccc(Nc2nnc(SCc3csc(CC(=O)Nc4ccccc4)n3)s2)cc1C
• InChI: InChI=1S/C22H21N5OS3/c1-14-8-9-17(10-15(14)2)25-21-26-27-22(31-21)30-13-18-12-29-20(24-18)11-19(28)23-16-6-4-3-5-7-16/h3-10,12H,11,13H2,1-2H3,(H,23,28)(H,25,26)
• InChIKey: RVYDACTZOBALKY-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.65
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide?

The IUPAC name of 2-[4-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 52756425) is 2-[4-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[4-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide?

The canonical SMILES for 2-[4-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide is Cc1ccc(Nc2nnc(SCc3csc(CC(=O)Nc4ccccc4)n3)s2)cc1C.

What is the InChIKey of 2-[4-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide?

The InChIKey is RVYDACTZOBALKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS3/c1-14-8-9-17(10-15(14)2)25-21-26-27-22(31-21)30-13-18-12-29-20(24-18)11-19(28)23-16-6-4-3-5-7-16/h3-10,12H,11,13H2,1-2H3,(H,23,28)(H,25,26).

What are the key properties of 2-[4-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide?

2-[4-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 467.65 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 52756425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).