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

C47H55N13O10S2 — CID 123585151

IUPAC2-amino-N-[2-[2-[2-[5-[[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]pentanediamide
SMILESCc1nc2cc(C(=O)Nc3nnc(-c4ccco4)s3)ccc2n1CCOCCOCCNC(=O)CCC(N)C(=O)NCCOCCOCCn1c(C)nc2cc(C(O)Nc3nnc(-c4ccco4)s3)ccc21
InChIInChI=1S/C47H55N13O10S2/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/h3-8,10-11,17-18,27-28,33,42,63H,9,12-16,19-26,48H2,1-2H3,(H,49,61)(H,50,64)(H,54,58)(H,53,57,62)
InChIKeyFJGOGXXQUKSMFP-UHFFFAOYSA-N
MW1026.17 g/mol
LogP4.69
Rot. Bonds29

About 2-amino-N-[2-[2-[2-[5-[[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]-N'-[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-[2-[2-[2-[5-[[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]-N'-[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 123585151) has the molecular formula C47H55N13O10S2 and a molecular weight of 1026.17 g/mol. Its IUPAC name is 2-amino-N-[2-[2-[2-[5-[[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]-N'-[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 Name2-amino-N-[2-[2-[2-[5-[[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]pentanediamide
PubChem CID123585151
Molecular FormulaC47H55N13O10S2
Molecular Weight1026.17 g/mol
Exact Mass1025.36
IUPAC Name2-amino-N-[2-[2-[2-[5-[[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]pentanediamide
SMILESCc1nc2cc(C(=O)Nc3nnc(-c4ccco4)s3)ccc2n1CCOCCOCCNC(=O)CCC(N)C(=O)NCCOCCOCCn1c(C)nc2cc(C(O)Nc3nnc(-c4ccco4)s3)ccc21
InChIInChI=1S/C47H55N13O10S2/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/h3-8,10-11,17-18,27-28,33,42,63H,9,12-16,19-26,48H2,1-2H3,(H,49,61)(H,50,64)(H,54,58)(H,53,57,62)
InChIKeyFJGOGXXQUKSMFP-UHFFFAOYSA-N
XLogP4.69
TPSA295.98 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds29
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.17
LogP ≤ 54.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[1-tert-butyl-5-(furan-2-yl)pyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 172465264
1-(3-amino-1-propyl)-2-methylbenzimidazole-5-carboxylic acid N-[5-(2-furyl)-1,3,4-thiadiazol-2-yl]amide
CID 89739746
2-(5-aminopentyl)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-1-methylbenzimidazole-5-carboxamide
CID 89739866
1-(8-amino-3,5-dioxa-1-octyl)-2-methylbenzimidazole-5-carboxylic acid N-[5-(2-furyl)-1,3,4-thiadiazol-2-yl]amide
CID 89740190
1-(3-aminopropyl)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-2-methoxybenzimidazole-5-carboxamide
CID 89740656
1-(3-amino-1-propyl)-2-ethylbenzimidazole-5-carboxylic acid N-[5-(2-furyl)-1,3,4-thiadiazol-2-yl]amide
CID 89740713
1-(3-amino-1-propyl)benzimidazole-5-carboxylic acid N-[5-(2-furyl)-1,3,4-thiadiazol-2-yl]amide
CID 89740920
1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide
CID 89746879
1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-2-methylbenzimidazole-5-carboxamide
CID 89746882
(2S)-2-amino-N,N'-bis[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzimidazol-1-yl]ethoxy]ethoxy]ethyl]pentanediamide
CID 89746924
1-butyl-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-2-methoxybenzimidazole-5-carboxamide
CID 90070176
(2S)-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 90070180

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[2-[2-[5-[[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]-N'-[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-[2-[2-[2-[5-[[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]pentanediamide (CID 123585151) is 2-amino-N-[2-[2-[2-[5-[[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]-N'-[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-[2-[2-[2-[5-[[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]-N'-[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-[2-[2-[2-[5-[[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]-N'-[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-[2-[2-[2-[5-[[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]-N'-[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 FJGOGXXQUKSMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55N13O10S2/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/h3-8,10-11,17-18,27-28,33,42,63H,9,12-16,19-26,48H2,1-2H3,(H,49,61)(H,50,64)(H,54,58)(H,53,57,62).
What are the key properties of 2-amino-N-[2-[2-[2-[5-[[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]-N'-[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-[2-[2-[2-[5-[[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]-N'-[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 1026.17 g/mol, XLogP of 4.69, 29 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[2-[2-[5-[[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]amino]-hydroxymethyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethyl]-N'-[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 123585151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).