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

C25H29N5O3S — CID 46320178

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

5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320178) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46320178
• Molecular Formula: C25H29N5O3S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.20
• IUPAC Name: 5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: COc1ccc(N2CCN(C(=O)CCCc3nnc(C(=O)Nc4ccc(C)cc4)s3)CC2)cc1
• InChI: InChI=1S/C25H29N5O3S/c1-18-6-8-19(9-7-18)26-24(32)25-28-27-22(34-25)4-3-5-23(31)30-16-14-29(15-17-30)20-10-12-21(33-2)13-11-20/h6-13H,3-5,14-17H2,1-2H3,(H,26,32)
• InChIKey: OUTSNHGBULSGOW-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46320178) is 5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for 5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(N2CCN(C(=O)CCCc3nnc(C(=O)Nc4ccc(C)cc4)s3)CC2)cc1.

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

The InChIKey is OUTSNHGBULSGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-18-6-8-19(9-7-18)26-24(32)25-28-27-22(34-25)4-3-5-23(31)30-16-14-29(15-17-30)20-10-12-21(33-2)13-11-20/h6-13H,3-5,14-17H2,1-2H3,(H,26,32).

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

5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 479.61 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).