2-[[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide

C26H30N6O4S3 — CID 4149083

About 2-[[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide

2-[[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 4149083) has the molecular formula C26H30N6O4S3 and a molecular weight of 586.77 g/mol. Its IUPAC name is 2-[[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 4149083
• Molecular Formula: C26H30N6O4S3
• Molecular Weight: 586.77 g/mol
• Exact Mass: 586.15
• IUPAC Name: 2-[[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: O=C(CSc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)s1)Nc1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C26H30N6O4S3/c33-23(27-19-1-5-21(6-2-19)31-9-13-35-14-10-31)17-37-25-29-30-26(39-25)38-18-24(34)28-20-3-7-22(8-4-20)32-11-15-36-16-12-32/h1-8H,9-18H2,(H,27,33)(H,28,34)
• InChIKey: BDPXYGNMWHWVKF-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.77
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 4149083) is 2-[[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is O=C(CSc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)s1)Nc1ccc(N2CCOCC2)cc1.

What is the InChIKey of 2-[[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?

The InChIKey is BDPXYGNMWHWVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4S3/c33-23(27-19-1-5-21(6-2-19)31-9-13-35-14-10-31)17-37-25-29-30-26(39-25)38-18-24(34)28-20-3-7-22(8-4-20)32-11-15-36-16-12-32/h1-8H,9-18H2,(H,27,33)(H,28,34).

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

2-[[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 586.77 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 4149083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).