bis(2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylsulfanyl]-[1,3]thiazolo[5,4-b]pyridine);oxalic acid

C58H58F2N10O4S4 — CID 88670966

IUPACbis(2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylsulfanyl]-[1,3]thiazolo[5,4-b]pyridine);oxalic acid
SMILESFc1ccc(Cn2c(CC3CCN(CCSc4nc5cccnc5s4)CC3)nc3ccccc32)cc1.Fc1ccc(Cn2c(CC3CCN(CCSc4nc5cccnc5s4)CC3)nc3ccccc32)cc1.O=C(O)C(=O)O
InChIInChI=1S/2C28H28FN5S2.C2H2O4/c2*29-22-9-7-21(8-10-22)19-34-25-6-2-1-4-23(25)31-26(34)18-20-11-14-33(15-12-20)16-17-35-28-32-24-5-3-13-30-27(24)36-28;3-1(4)2(5)6/h2*1-10,13,20H,11-12,14-19H2;(H,3,4)(H,5,6)
InChIKeyYJATYOBHZMXXJX-UHFFFAOYSA-N
MW1125.43 g/mol
LogP11.71
Rot. Bonds16

About bis(2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylsulfanyl]-[1,3]thiazolo[5,4-b]pyridine);oxalic acid

bis(2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylsulfanyl]-[1,3]thiazolo[5,4-b]pyridine);oxalic acid (PubChem CID 88670966) has the molecular formula C58H58F2N10O4S4 and a molecular weight of 1125.43 g/mol. Its IUPAC name is bis(2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylsulfanyl]-[1,3]thiazolo[5,4-b]pyridine);oxalic acid.

Molecular Properties

Compound Namebis(2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylsulfanyl]-[1,3]thiazolo[5,4-b]pyridine);oxalic acid
PubChem CID88670966
Molecular FormulaC58H58F2N10O4S4
Molecular Weight1125.43 g/mol
Exact Mass1124.35
IUPAC Namebis(2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylsulfanyl]-[1,3]thiazolo[5,4-b]pyridine);oxalic acid
SMILESFc1ccc(Cn2c(CC3CCN(CCSc4nc5cccnc5s4)CC3)nc3ccccc32)cc1.Fc1ccc(Cn2c(CC3CCN(CCSc4nc5cccnc5s4)CC3)nc3ccccc32)cc1.O=C(O)C(=O)O
InChIInChI=1S/2C28H28FN5S2.C2H2O4/c2*29-22-9-7-21(8-10-22)19-34-25-6-2-1-4-23(25)31-26(34)18-20-11-14-33(15-12-20)16-17-35-28-32-24-5-3-13-30-27(24)36-28;3-1(4)2(5)6/h2*1-10,13,20H,11-12,14-19H2;(H,3,4)(H,5,6)
InChIKeyYJATYOBHZMXXJX-UHFFFAOYSA-N
XLogP11.71
TPSA168.28 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.43
LogP ≤ 511.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylsulfanyl]-[1,3]thiazolo[5,4-b]pyridine);oxalic acid?
The IUPAC name of bis(2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylsulfanyl]-[1,3]thiazolo[5,4-b]pyridine);oxalic acid (CID 88670966) is bis(2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylsulfanyl]-[1,3]thiazolo[5,4-b]pyridine);oxalic acid.
What is the SMILES notation for bis(2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylsulfanyl]-[1,3]thiazolo[5,4-b]pyridine);oxalic acid?
The canonical SMILES for bis(2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylsulfanyl]-[1,3]thiazolo[5,4-b]pyridine);oxalic acid is Fc1ccc(Cn2c(CC3CCN(CCSc4nc5cccnc5s4)CC3)nc3ccccc32)cc1.Fc1ccc(Cn2c(CC3CCN(CCSc4nc5cccnc5s4)CC3)nc3ccccc32)cc1.O=C(O)C(=O)O.
What is the InChIKey of bis(2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylsulfanyl]-[1,3]thiazolo[5,4-b]pyridine);oxalic acid?
The InChIKey is YJATYOBHZMXXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H28FN5S2.C2H2O4/c2*29-22-9-7-21(8-10-22)19-34-25-6-2-1-4-23(25)31-26(34)18-20-11-14-33(15-12-20)16-17-35-28-32-24-5-3-13-30-27(24)36-28;3-1(4)2(5)6/h2*1-10,13,20H,11-12,14-19H2;(H,3,4)(H,5,6).
What are the key properties of bis(2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylsulfanyl]-[1,3]thiazolo[5,4-b]pyridine);oxalic acid?
bis(2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylsulfanyl]-[1,3]thiazolo[5,4-b]pyridine);oxalic acid has a molecular weight of 1125.43 g/mol, XLogP of 11.71, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylsulfanyl]-[1,3]thiazolo[5,4-b]pyridine);oxalic acid is sourced from PubChem (CID 88670966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).