2-amino-N,N'-bis[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]pentanediamide

C47H53N13O10S2 — CID 123683032

About 2-amino-N,N'-bis[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]pentanediamide

2-amino-N,N'-bis[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]pentanediamide (PubChem CID 123683032) has the molecular formula C47H53N13O10S2 and a molecular weight of 1024.16 g/mol. Its IUPAC name is 2-amino-N,N'-bis[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]pentanediamide.

Molecular Properties

• Compound Name: 2-amino-N,N'-bis[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]pentanediamide
• PubChem CID: 123683032
• Molecular Formula: C47H53N13O10S2
• Molecular Weight: 1024.16 g/mol
• Exact Mass: 1023.35
• IUPAC Name: 2-amino-N,N'-bis[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]pentanediamide
• SMILES: Cc1nc2cc(C(=O)Nc3nnc(-c4ccco4)s3)ccc2n1CCOCCOCCNC(=O)CCC(N)C(=O)NCCOCCOCCn1c(C)nc2cc(C(=O)Nc3nnc(-c4ccco4)s3)ccc21
• InChI: InChI=1S/C47H53N13O10S2/c1-29-51-34-27-31(41(62)53-46-57-55-44(71-46)38-5-3-17-69-38)7-10-36(34)59(29)15-21-67-25-23-65-19-13-49-40(61)12-9-33(48)43(64)50-14-20-66-24-26-68-22-16-60-30(2)52-35-28-32(8-11-37(35)60)42(63)54-47-58-56-45(72-47)39-6-4-18-70-39/h3-8,10-11,17-18,27-28,33H,9,12-16,19-26,48H2,1-2H3,(H,49,61)(H,50,64)(H,53,57,62)(H,54,58,63)
• InChIKey: GHCJQUZRGOTGBV-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 292.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.16
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N,N'-bis[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]pentanediamide?

The IUPAC name of 2-amino-N,N'-bis[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]pentanediamide (CID 123683032) is 2-amino-N,N'-bis[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]pentanediamide.

What is the SMILES notation for 2-amino-N,N'-bis[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]pentanediamide?

The canonical SMILES for 2-amino-N,N'-bis[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]pentanediamide is Cc1nc2cc(C(=O)Nc3nnc(-c4ccco4)s3)ccc2n1CCOCCOCCNC(=O)CCC(N)C(=O)NCCOCCOCCn1c(C)nc2cc(C(=O)Nc3nnc(-c4ccco4)s3)ccc21.

What is the InChIKey of 2-amino-N,N'-bis[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]pentanediamide?

The InChIKey is GHCJQUZRGOTGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N13O10S2/c1-29-51-34-27-31(41(62)53-46-57-55-44(71-46)38-5-3-17-69-38)7-10-36(34)59(29)15-21-67-25-23-65-19-13-49-40(61)12-9-33(48)43(64)50-14-20-66-24-26-68-22-16-60-30(2)52-35-28-32(8-11-37(35)60)42(63)54-47-58-56-45(72-47)39-6-4-18-70-39/h3-8,10-11,17-18,27-28,33H,9,12-16,19-26,48H2,1-2H3,(H,49,61)(H,50,64)(H,53,57,62)(H,54,58,63).

What are the key properties of 2-amino-N,N'-bis[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]pentanediamide?

2-amino-N,N'-bis[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]pentanediamide has a molecular weight of 1024.16 g/mol, XLogP of 4.84, 28 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N,N'-bis[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]pentanediamide is sourced from PubChem (CID 123683032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).