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

C27H30N4O4S — CID 3447228

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

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 3447228) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide
• PubChem CID: 3447228
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide
• SMILES: CCCCCCc1ccc(C(=O)N2CCCC2C(=O)Nc2nnc(-c3ccc4c(c3)OCO4)s2)cc1
• InChI: InChI=1S/C27H30N4O4S/c1-2-3-4-5-7-18-9-11-19(12-10-18)26(33)31-15-6-8-21(31)24(32)28-27-30-29-25(36-27)20-13-14-22-23(16-20)35-17-34-22/h9-14,16,21H,2-8,15,17H2,1H3,(H,28,30,32)
• InChIKey: YYTRXQFZGHNCBQ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide (CID 3447228) is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide is CCCCCCc1ccc(C(=O)N2CCCC2C(=O)Nc2nnc(-c3ccc4c(c3)OCO4)s2)cc1.

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

The InChIKey is YYTRXQFZGHNCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-2-3-4-5-7-18-9-11-19(12-10-18)26(33)31-15-6-8-21(31)24(32)28-27-30-29-25(36-27)20-13-14-22-23(16-20)35-17-34-22/h9-14,16,21H,2-8,15,17H2,1H3,(H,28,30,32).

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

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3447228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).