2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide

C21H24N4O2S2 — CID 55424043

About 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide

2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide (PubChem CID 55424043) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
• PubChem CID: 55424043
• Molecular Formula: C21H24N4O2S2
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.13
• IUPAC Name: 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
• SMILES: COc1cccc(Nc2nnc(SC(C)C(=O)Nc3ccccc3C(C)C)s2)c1
• InChI: InChI=1S/C21H24N4O2S2/c1-13(2)17-10-5-6-11-18(17)23-19(26)14(3)28-21-25-24-20(29-21)22-15-8-7-9-16(12-15)27-4/h5-14H,1-4H3,(H,22,24)(H,23,26)
• InChIKey: TUXVKXXRPNGLAV-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide?

The IUPAC name of 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide (CID 55424043) is 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide.

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

The canonical SMILES for 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide is COc1cccc(Nc2nnc(SC(C)C(=O)Nc3ccccc3C(C)C)s2)c1.

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

The InChIKey is TUXVKXXRPNGLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-13(2)17-10-5-6-11-18(17)23-19(26)14(3)28-21-25-24-20(29-21)22-15-8-7-9-16(12-15)27-4/h5-14H,1-4H3,(H,22,24)(H,23,26).

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

2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide has a molecular weight of 428.58 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 55424043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).