N-(2-methylphenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide

C19H26N6O2S — CID 75177584

About N-(2-methylphenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide

N-(2-methylphenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 75177584) has the molecular formula C19H26N6O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-(2-methylphenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-methylphenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 75177584
• Molecular Formula: C19H26N6O2S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.18
• IUPAC Name: N-(2-methylphenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccccc1NC(=O)c1nnc(CCCC(=O)NCC2CNNC2C)s1
• InChI: InChI=1S/C19H26N6O2S/c1-12-6-3-4-7-15(12)22-18(27)19-25-24-17(28-19)9-5-8-16(26)20-10-14-11-21-23-13(14)2/h3-4,6-7,13-14,21,23H,5,8-11H2,1-2H3,(H,20,26)(H,22,27)
• InChIKey: GOZXODUZMKOVJK-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 108.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2-methylphenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide (CID 75177584) is N-(2-methylphenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-(2-methylphenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccccc1NC(=O)c1nnc(CCCC(=O)NCC2CNNC2C)s1.

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

The InChIKey is GOZXODUZMKOVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2S/c1-12-6-3-4-7-15(12)22-18(27)19-25-24-17(28-19)9-5-8-16(26)20-10-14-11-21-23-13(14)2/h3-4,6-7,13-14,21,23H,5,8-11H2,1-2H3,(H,20,26)(H,22,27).

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

N-(2-methylphenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 1.65, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylphenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 75177584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).