2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide

C22H24ClN5O2S2 — CID 24519280

About 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide

2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 24519280) has the molecular formula C22H24ClN5O2S2 and a molecular weight of 490.05 g/mol. Its IUPAC name is 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
• PubChem CID: 24519280
• Molecular Formula: C22H24ClN5O2S2
• Molecular Weight: 490.05 g/mol
• Exact Mass: 489.11
• IUPAC Name: 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
• SMILES: Cc1c(Cl)cccc1Nc1nnc(SC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)s1
• InChI: InChI=1S/C22H24ClN5O2S2/c1-14-18(23)4-3-5-19(14)25-21-26-27-22(32-21)31-15(2)20(29)24-16-6-8-17(9-7-16)28-10-12-30-13-11-28/h3-9,15H,10-13H2,1-2H3,(H,24,29)(H,25,26)
• InChIKey: HUEYUJNCOQXZPL-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.05
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?

The IUPAC name of 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide (CID 24519280) is 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide.

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

The canonical SMILES for 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide is Cc1c(Cl)cccc1Nc1nnc(SC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)s1.

What is the InChIKey of 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?

The InChIKey is HUEYUJNCOQXZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2S2/c1-14-18(23)4-3-5-19(14)25-21-26-27-22(32-21)31-15(2)20(29)24-16-6-8-17(9-7-16)28-10-12-30-13-11-28/h3-9,15H,10-13H2,1-2H3,(H,24,29)(H,25,26).

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

2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 490.05 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 24519280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).