2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide

C21H22FN5O4S3 — CID 4002980

About 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide

2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 4002980) has the molecular formula C21H22FN5O4S3 and a molecular weight of 523.64 g/mol. Its IUPAC name is 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide
• PubChem CID: 4002980
• Molecular Formula: C21H22FN5O4S3
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.08
• IUPAC Name: 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(Nc2ccccc2F)s1
• InChI: InChI=1S/C21H22FN5O4S3/c1-14-6-7-15(34(29,30)27-8-10-31-11-9-27)12-18(14)23-19(28)13-32-21-26-25-20(33-21)24-17-5-3-2-4-16(17)22/h2-7,12H,8-11,13H2,1H3,(H,23,28)(H,24,25)
• InChIKey: CKUWXNVDCGLOMR-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide?

The IUPAC name of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide (CID 4002980) is 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide.

What is the SMILES notation for 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide?

The canonical SMILES for 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(Nc2ccccc2F)s1.

What is the InChIKey of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide?

The InChIKey is CKUWXNVDCGLOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4S3/c1-14-6-7-15(34(29,30)27-8-10-31-11-9-27)12-18(14)23-19(28)13-32-21-26-25-20(33-21)24-17-5-3-2-4-16(17)22/h2-7,12H,8-11,13H2,1H3,(H,23,28)(H,24,25).

What are the key properties of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide?

2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 523.64 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4002980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).