5-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide

C22H20N6O2S2 — CID 46378890

About 5-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide

5-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46378890) has the molecular formula C22H20N6O2S2 and a molecular weight of 464.58 g/mol. Its IUPAC name is 5-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46378890
• Molecular Formula: C22H20N6O2S2
• Molecular Weight: 464.58 g/mol
• Exact Mass: 464.11
• IUPAC Name: 5-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccc(CNC(=O)CCc2nnc(C(=O)Nc3nnc(-c4ccccc4)s3)s2)cc1
• InChI: InChI=1S/C22H20N6O2S2/c1-14-7-9-15(10-8-14)13-23-17(29)11-12-18-25-27-21(31-18)19(30)24-22-28-26-20(32-22)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,23,29)(H,24,28,30)
• InChIKey: GRLBYXJORZCSGL-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.58
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide (CID 46378890) is 5-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)CCc2nnc(C(=O)Nc3nnc(-c4ccccc4)s3)s2)cc1.

What is the InChIKey of 5-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is GRLBYXJORZCSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S2/c1-14-7-9-15(10-8-14)13-23-17(29)11-12-18-25-27-21(31-18)19(30)24-22-28-26-20(32-22)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,23,29)(H,24,28,30).

What are the key properties of 5-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide?

5-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 464.58 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46378890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).