N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-butoxybenzoyl)pyrrolidine-2-carboxamide

C24H25BrN4O3S — CID 42757600

About N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-butoxybenzoyl)pyrrolidine-2-carboxamide

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-butoxybenzoyl)pyrrolidine-2-carboxamide (PubChem CID 42757600) has the molecular formula C24H25BrN4O3S and a molecular weight of 529.46 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-butoxybenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-butoxybenzoyl)pyrrolidine-2-carboxamide
• PubChem CID: 42757600
• Molecular Formula: C24H25BrN4O3S
• Molecular Weight: 529.46 g/mol
• Exact Mass: 528.08
• IUPAC Name: N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-butoxybenzoyl)pyrrolidine-2-carboxamide
• SMILES: CCCCOc1ccc(C(=O)N2CCCC2C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1
• InChI: InChI=1S/C24H25BrN4O3S/c1-2-3-15-32-19-12-8-17(9-13-19)23(31)29-14-4-5-20(29)21(30)26-24-28-27-22(33-24)16-6-10-18(25)11-7-16/h6-13,20H,2-5,14-15H2,1H3,(H,26,28,30)
• InChIKey: TVYRTSWGAUEXFI-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-butoxybenzoyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-butoxybenzoyl)pyrrolidine-2-carboxamide (CID 42757600) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-butoxybenzoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-butoxybenzoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-butoxybenzoyl)pyrrolidine-2-carboxamide is CCCCOc1ccc(C(=O)N2CCCC2C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1.

What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-butoxybenzoyl)pyrrolidine-2-carboxamide?

The InChIKey is TVYRTSWGAUEXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O3S/c1-2-3-15-32-19-12-8-17(9-13-19)23(31)29-14-4-5-20(29)21(30)26-24-28-27-22(33-24)16-6-10-18(25)11-7-16/h6-13,20H,2-5,14-15H2,1H3,(H,26,28,30).

What are the key properties of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-butoxybenzoyl)pyrrolidine-2-carboxamide?

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-butoxybenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 529.46 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-butoxybenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42757600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).