bis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxalic acid

C62H68F2N8O20S2 — CID 173361687

IUPACbis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxalic acid
SMILESCc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C26H29FN4S.5C2H2O4/c2*1-19-28-23(18-32-19)12-15-30-13-10-20(11-14-30)16-26-29-24-4-2-3-5-25(24)31(26)17-21-6-8-22(27)9-7-21;5*3-1(4)2(5)6/h2*2-9,18,20H,10-17H2,1H3;5*(H,3,4)(H,5,6)
InChIKeyDGRAXQJTIHVBHU-UHFFFAOYSA-N
MW1347.39 g/mol
LogP6.75
Rot. Bonds14

About bis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxalic acid

bis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxalic acid (PubChem CID 173361687) has the molecular formula C62H68F2N8O20S2 and a molecular weight of 1347.39 g/mol. Its IUPAC name is bis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxalic acid.

Molecular Properties

Compound Namebis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxalic acid
PubChem CID173361687
Molecular FormulaC62H68F2N8O20S2
Molecular Weight1347.39 g/mol
Exact Mass1346.40
IUPAC Namebis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxalic acid
SMILESCc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C26H29FN4S.5C2H2O4/c2*1-19-28-23(18-32-19)12-15-30-13-10-20(11-14-30)16-26-29-24-4-2-3-5-25(24)31(26)17-21-6-8-22(27)9-7-21;5*3-1(4)2(5)6/h2*2-9,18,20H,10-17H2,1H3;5*(H,3,4)(H,5,6)
InChIKeyDGRAXQJTIHVBHU-UHFFFAOYSA-N
XLogP6.75
TPSA440.90 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001347.39
LogP ≤ 56.75
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

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(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxalic acid?
The IUPAC name of bis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxalic acid (CID 173361687) is bis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxalic acid.
What is the SMILES notation for bis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxalic acid?
The canonical SMILES for bis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxalic acid is Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of bis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxalic acid?
The InChIKey is DGRAXQJTIHVBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H29FN4S.5C2H2O4/c2*1-19-28-23(18-32-19)12-15-30-13-10-20(11-14-30)16-26-29-24-4-2-3-5-25(24)31(26)17-21-6-8-22(27)9-7-21;5*3-1(4)2(5)6/h2*2-9,18,20H,10-17H2,1H3;5*(H,3,4)(H,5,6).
What are the key properties of bis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxalic acid?
bis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxalic acid has a molecular weight of 1347.39 g/mol, XLogP of 6.75, 14 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxalic acid is sourced from PubChem (CID 173361687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).