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

C22H21ClN6O3S2 — CID 146062440

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

5-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide;hydrochloride (PubChem CID 146062440) has the molecular formula C22H21ClN6O3S2 and a molecular weight of 517.04 g/mol. Its IUPAC name is 5-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 5-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide;hydrochloride
• PubChem CID: 146062440
• Molecular Formula: C22H21ClN6O3S2
• Molecular Weight: 517.04 g/mol
• Exact Mass: 516.08
• IUPAC Name: 5-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide;hydrochloride
• SMILES: COc1ccc(CNC(=O)CCc2nnc(C(=O)Nc3nnc(-c4ccccc4)s3)s2)cc1.Cl
• InChI: InChI=1S/C22H20N6O3S2.ClH/c1-31-16-9-7-14(8-10-16)13-23-17(29)11-12-18-25-27-21(32-18)19(30)24-22-28-26-20(33-22)15-5-3-2-4-6-15;/h2-10H,11-13H2,1H3,(H,23,29)(H,24,28,30);1H
• InChIKey: SGMJTVQPNSVVMQ-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.04
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide;hydrochloride (CID 146062440) is 5-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide;hydrochloride.

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

The canonical SMILES for 5-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide;hydrochloride is COc1ccc(CNC(=O)CCc2nnc(C(=O)Nc3nnc(-c4ccccc4)s3)s2)cc1.Cl.

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

The InChIKey is SGMJTVQPNSVVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S2.ClH/c1-31-16-9-7-14(8-10-16)13-23-17(29)11-12-18-25-27-21(32-18)19(30)24-22-28-26-20(33-22)15-5-3-2-4-6-15;/h2-10H,11-13H2,1H3,(H,23,29)(H,24,28,30);1H.

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

5-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide;hydrochloride has a molecular weight of 517.04 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide;hydrochloride is sourced from PubChem (CID 146062440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).