N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide;1-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-5-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidin-3-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-2-methylpropanamide

C64H77N17O9S — CID 157475296

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide;1-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-5-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidin-3-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-2-methylpropanamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide;1-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-5-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidin-3-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-2-methylpropanamide (PubChem CID 157475296) has the molecular formula C64H77N17O9S and a molecular weight of 1260.50 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide;1-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-5-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidin-3-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide;1-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-5-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidin-3-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-2-methylpropanamide
• PubChem CID: 157475296
• Molecular Formula: C64H77N17O9S
• Molecular Weight: 1260.50 g/mol
• Exact Mass: 1259.58
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide;1-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-5-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidin-3-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-2-methylpropanamide
• SMILES: CC(C)(C(=O)NCCCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1.Cc1c(C2CC(O)CN2CCN(C)Cc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1C.Cc1c(N2CCCC2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1C
• InChI: InChI=1S/C23H30N6O3.C22H26N6O3.C19H21N5O3S/c1-16-22(25-23(27(16)3)29-7-6-24-14-29)19-11-18(30)13-28(19)9-8-26(2)12-17-4-5-20-21(10-17)32-15-31-20;1-15-20(25-22(26(15)2)27-11-9-23-13-27)28-10-3-4-17(28)21(29)24-8-7-16-5-6-18-19(12-16)31-14-30-18;1-19(2,17-22-18(23-28-17)24-9-8-20-11-24)16(25)21-7-3-4-13-5-6-14-15(10-13)27-12-26-14/h4-7,10,14,18-19,30H,8-9,11-13,15H2,1-3H3;5-6,9,11-13,17H,3-4,7-8,10,14H2,1-2H3,(H,24,29);5-6,8-11H,3-4,7,12H2,1-2H3,(H,21,25)
• InChIKey: BVNAKYONKWWEIW-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 258.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.50
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide;1-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-5-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidin-3-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-2-methylpropanamide?

The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide;1-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-5-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidin-3-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-2-methylpropanamide (CID 157475296) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide;1-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-5-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidin-3-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-2-methylpropanamide.

What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide;1-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-5-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidin-3-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-2-methylpropanamide?

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide;1-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-5-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidin-3-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-2-methylpropanamide is CC(C)(C(=O)NCCCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1.Cc1c(C2CC(O)CN2CCN(C)Cc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1C.Cc1c(N2CCCC2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1C.

What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide;1-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-5-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidin-3-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-2-methylpropanamide?

The InChIKey is BVNAKYONKWWEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3.C22H26N6O3.C19H21N5O3S/c1-16-22(25-23(27(16)3)29-7-6-24-14-29)19-11-18(30)13-28(19)9-8-26(2)12-17-4-5-20-21(10-17)32-15-31-20;1-15-20(25-22(26(15)2)27-11-9-23-13-27)28-10-3-4-17(28)21(29)24-8-7-16-5-6-18-19(12-16)31-14-30-18;1-19(2,17-22-18(23-28-17)24-9-8-20-11-24)16(25)21-7-3-4-13-5-6-14-15(10-13)27-12-26-14/h4-7,10,14,18-19,30H,8-9,11-13,15H2,1-3H3;5-6,9,11-13,17H,3-4,7-8,10,14H2,1-2H3,(H,24,29);5-6,8-11H,3-4,7,12H2,1-2H3,(H,21,25).

What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide;1-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-5-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidin-3-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-2-methylpropanamide?

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide;1-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-5-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidin-3-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-2-methylpropanamide has a molecular weight of 1260.50 g/mol, XLogP of 6.33, 20 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide;1-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-5-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidin-3-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-2-methylpropanamide is sourced from PubChem (CID 157475296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).