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

C26H29BrN4O2S — CID 4529748

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

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 4529748) has the molecular formula C26H29BrN4O2S and a molecular weight of 541.52 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide
• PubChem CID: 4529748
• Molecular Formula: C26H29BrN4O2S
• Molecular Weight: 541.52 g/mol
• Exact Mass: 540.12
• IUPAC Name: N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide
• SMILES: CCCCCCc1ccc(C(=O)N2CCCC2C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1
• InChI: InChI=1S/C26H29BrN4O2S/c1-2-3-4-5-7-18-9-11-20(12-10-18)25(33)31-17-6-8-22(31)23(32)28-26-30-29-24(34-26)19-13-15-21(27)16-14-19/h9-16,22H,2-8,17H2,1H3,(H,28,30,32)
• InChIKey: NTYGWSDWUYSFSF-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.52
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-hexylbenzoyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide (CID 4529748) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide is CCCCCCc1ccc(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-hexylbenzoyl)pyrrolidine-2-carboxamide?

The InChIKey is NTYGWSDWUYSFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O2S/c1-2-3-4-5-7-18-9-11-20(12-10-18)25(33)31-17-6-8-22(31)23(32)28-26-30-29-24(34-26)19-13-15-21(27)16-14-19/h9-16,22H,2-8,17H2,1H3,(H,28,30,32).

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

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 541.52 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 4529748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).