2,5-diamino-2-[5-[5-(3-bromo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-5-(5-octyl-1-benzothiophen-2-yl)hexane-1,3,4,6-tetrol

C41H49BrN4O7S — CID 91129188

IUPAC2,5-diamino-2-[5-[5-(3-bromo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-5-(5-octyl-1-benzothiophen-2-yl)hexane-1,3,4,6-tetrol
SMILESCCCCCCCCc1ccc2sc(C(N)(CO)C(O)C(O)C(N)(CO)c3cc4cc(-c5noc(-c6ccc(OCCC)c(Br)c6)n5)ccc4o3)cc2c1
InChIInChI=1S/C41H49BrN4O7S/c1-3-5-6-7-8-9-10-25-11-16-33-29(18-25)22-35(54-33)41(44,24-48)37(50)36(49)40(43,23-47)34-21-28-19-26(12-14-31(28)52-34)38-45-39(53-46-38)27-13-15-32(30(42)20-27)51-17-4-2/h11-16,18-22,36-37,47-50H,3-10,17,23-24,43-44H2,1-2H3
InChIKeyNJKVOEQVLSZARG-UHFFFAOYSA-N
MW821.83 g/mol
LogP7.53
Rot. Bonds19

About 2,5-diamino-2-[5-[5-(3-bromo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-5-(5-octyl-1-benzothiophen-2-yl)hexane-1,3,4,6-tetrol

2,5-diamino-2-[5-[5-(3-bromo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-5-(5-octyl-1-benzothiophen-2-yl)hexane-1,3,4,6-tetrol (PubChem CID 91129188) has the molecular formula C41H49BrN4O7S and a molecular weight of 821.83 g/mol. Its IUPAC name is 2,5-diamino-2-[5-[5-(3-bromo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-5-(5-octyl-1-benzothiophen-2-yl)hexane-1,3,4,6-tetrol.

Molecular Properties

Compound Name2,5-diamino-2-[5-[5-(3-bromo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-5-(5-octyl-1-benzothiophen-2-yl)hexane-1,3,4,6-tetrol
PubChem CID91129188
Molecular FormulaC41H49BrN4O7S
Molecular Weight821.83 g/mol
Exact Mass820.25
IUPAC Name2,5-diamino-2-[5-[5-(3-bromo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-5-(5-octyl-1-benzothiophen-2-yl)hexane-1,3,4,6-tetrol
SMILESCCCCCCCCc1ccc2sc(C(N)(CO)C(O)C(O)C(N)(CO)c3cc4cc(-c5noc(-c6ccc(OCCC)c(Br)c6)n5)ccc4o3)cc2c1
InChIInChI=1S/C41H49BrN4O7S/c1-3-5-6-7-8-9-10-25-11-16-33-29(18-25)22-35(54-33)41(44,24-48)37(50)36(49)40(43,23-47)34-21-28-19-26(12-14-31(28)52-34)38-45-39(53-46-38)27-13-15-32(30(42)20-27)51-17-4-2/h11-16,18-22,36-37,47-50H,3-10,17,23-24,43-44H2,1-2H3
InChIKeyNJKVOEQVLSZARG-UHFFFAOYSA-N
XLogP7.53
TPSA194.25 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500821.83
LogP ≤ 57.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,5-diamino-2-[5-[5-(3-bromo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-5-(5-octyl-1-benzothiophen-2-yl)hexane-1,3,4,6-tetrol with MolForge

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Related Compounds

2-amino-2-[5-[5-[4-propoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
CID 74221209
2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]butan-1-ol
CID 170107949
5-[3-[2-(2-amino-1,3-dihydroxypropan-2-yl)-1-benzofuran-5-yl]-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile
CID 46200292
5-[3,5-bis[3-[4-hexoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-3-[4-hexoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 59260161
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
2-amino-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 45270981
[1-amino-3-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethyl-2-methylheptylidene]azanium;chloromethane
CID 145378511
[2-[5-[5-[3-(nitrosomethyl)-4-propoxyphenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]aziridin-2-yl]methanol
CID 144611595
3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole
CID 2056306
3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 2054878
[4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 137385043
(1S)-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145202

Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-2-[5-[5-(3-bromo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-5-(5-octyl-1-benzothiophen-2-yl)hexane-1,3,4,6-tetrol?
The IUPAC name of 2,5-diamino-2-[5-[5-(3-bromo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-5-(5-octyl-1-benzothiophen-2-yl)hexane-1,3,4,6-tetrol (CID 91129188) is 2,5-diamino-2-[5-[5-(3-bromo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-5-(5-octyl-1-benzothiophen-2-yl)hexane-1,3,4,6-tetrol.
What is the SMILES notation for 2,5-diamino-2-[5-[5-(3-bromo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-5-(5-octyl-1-benzothiophen-2-yl)hexane-1,3,4,6-tetrol?
The canonical SMILES for 2,5-diamino-2-[5-[5-(3-bromo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-5-(5-octyl-1-benzothiophen-2-yl)hexane-1,3,4,6-tetrol is CCCCCCCCc1ccc2sc(C(N)(CO)C(O)C(O)C(N)(CO)c3cc4cc(-c5noc(-c6ccc(OCCC)c(Br)c6)n5)ccc4o3)cc2c1.
What is the InChIKey of 2,5-diamino-2-[5-[5-(3-bromo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-5-(5-octyl-1-benzothiophen-2-yl)hexane-1,3,4,6-tetrol?
The InChIKey is NJKVOEQVLSZARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49BrN4O7S/c1-3-5-6-7-8-9-10-25-11-16-33-29(18-25)22-35(54-33)41(44,24-48)37(50)36(49)40(43,23-47)34-21-28-19-26(12-14-31(28)52-34)38-45-39(53-46-38)27-13-15-32(30(42)20-27)51-17-4-2/h11-16,18-22,36-37,47-50H,3-10,17,23-24,43-44H2,1-2H3.
What are the key properties of 2,5-diamino-2-[5-[5-(3-bromo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-5-(5-octyl-1-benzothiophen-2-yl)hexane-1,3,4,6-tetrol?
2,5-diamino-2-[5-[5-(3-bromo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-5-(5-octyl-1-benzothiophen-2-yl)hexane-1,3,4,6-tetrol has a molecular weight of 821.83 g/mol, XLogP of 7.53, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-2-[5-[5-(3-bromo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-5-(5-octyl-1-benzothiophen-2-yl)hexane-1,3,4,6-tetrol is sourced from PubChem (CID 91129188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).