heptakis(N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-piperidin-1-ylpropyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid

C186H214F7N35O8S7 — CID 173409690

IUPACheptakis(N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-piperidin-1-ylpropyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid
SMILESCc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.Cc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.Cc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.Cc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.Cc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.Cc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.Cc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/7C26H30FN5S.2C2H2O4/c7*1-19-18-33-26(28-19)30-24(31-15-5-2-6-16-31)13-14-25-29-22-7-3-4-8-23(22)32(25)17-20-9-11-21(27)12-10-20;2*3-1(4)2(5)6/h7*3-4,7-12,18,24H,2,5-6,13-17H2,1H3,(H,28,30);2*(H,3,4)(H,5,6)
InChIKeyQASADJBFXORAFZ-UHFFFAOYSA-N
MW3425.45 g/mol
LogP39.23
Rot. Bonds56

About heptakis(N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-piperidin-1-ylpropyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid

heptakis(N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-piperidin-1-ylpropyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid (PubChem CID 173409690) has the molecular formula C186H214F7N35O8S7 and a molecular weight of 3425.45 g/mol. Its IUPAC name is heptakis(N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-piperidin-1-ylpropyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid.

Molecular Properties

Compound Nameheptakis(N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-piperidin-1-ylpropyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid
PubChem CID173409690
Molecular FormulaC186H214F7N35O8S7
Molecular Weight3425.45 g/mol
Exact Mass3422.53
IUPAC Nameheptakis(N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-piperidin-1-ylpropyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid
SMILESCc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.Cc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.Cc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.Cc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.Cc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.Cc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.Cc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/7C26H30FN5S.2C2H2O4/c7*1-19-18-33-26(28-19)30-24(31-15-5-2-6-16-31)13-14-25-29-22-7-3-4-8-23(22)32(25)17-20-9-11-21(27)12-10-20;2*3-1(4)2(5)6/h7*3-4,7-12,18,24H,2,5-6,13-17H2,1H3,(H,28,30);2*(H,3,4)(H,5,6)
InChIKeyQASADJBFXORAFZ-UHFFFAOYSA-N
XLogP39.23
TPSA471.06 Ų
H-Bond Donors11
H-Bond Acceptors46
Rotatable Bonds56
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003425.45
LogP ≤ 539.23
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1046

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 heptakis(N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-piperidin-1-ylpropyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid?
The IUPAC name of heptakis(N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-piperidin-1-ylpropyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid (CID 173409690) is heptakis(N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-piperidin-1-ylpropyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid.
What is the SMILES notation for heptakis(N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-piperidin-1-ylpropyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid?
The canonical SMILES for heptakis(N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-piperidin-1-ylpropyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid is Cc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.Cc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.Cc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.Cc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.Cc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.Cc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.Cc1csc(NC(CCc2nc3ccccc3n2Cc2ccc(F)cc2)N2CCCCC2)n1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of heptakis(N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-piperidin-1-ylpropyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid?
The InChIKey is QASADJBFXORAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/7C26H30FN5S.2C2H2O4/c7*1-19-18-33-26(28-19)30-24(31-15-5-2-6-16-31)13-14-25-29-22-7-3-4-8-23(22)32(25)17-20-9-11-21(27)12-10-20;2*3-1(4)2(5)6/h7*3-4,7-12,18,24H,2,5-6,13-17H2,1H3,(H,28,30);2*(H,3,4)(H,5,6).
What are the key properties of heptakis(N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-piperidin-1-ylpropyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid?
heptakis(N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-piperidin-1-ylpropyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid has a molecular weight of 3425.45 g/mol, XLogP of 39.23, 56 rotatable bonds, 11 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-piperidin-1-ylpropyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid is sourced from PubChem (CID 173409690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).