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

C62H68F2N8O10S2 — CID 173410501

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

bis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde (PubChem CID 173410501) has the molecular formula C62H68F2N8O10S2 and a molecular weight of 1187.40 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);oxaldehyde.

Molecular Properties

• Compound Name: bis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde
• PubChem CID: 173410501
• Molecular Formula: C62H68F2N8O10S2
• Molecular Weight: 1187.40 g/mol
• Exact Mass: 1186.45
• IUPAC Name: bis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde
• SMILES: Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.O=CC=O.O=CC=O.O=CC=O.O=CC=O.O=CC=O
• InChI: InChI=1S/2C26H29FN4S.5C2H2O2/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*3-1-2-4/h2*2-9,18,20H,10-17H2,1H3;5*1-2H
• InChIKey: PWTJXEMYBSDYLM-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 238.60 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.40
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

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);oxaldehyde?

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);oxaldehyde (CID 173410501) is bis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde.

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);oxaldehyde?

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);oxaldehyde is Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.O=CC=O.O=CC=O.O=CC=O.O=CC=O.O=CC=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);oxaldehyde?

The InChIKey is PWTJXEMYBSDYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H29FN4S.5C2H2O2/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*3-1-2-4/h2*2-9,18,20H,10-17H2,1H3;5*1-2H.

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);oxaldehyde?

bis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde has a molecular weight of 1187.40 g/mol, XLogP of 7.89, 19 rotatable bonds, 0 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);oxaldehyde is sourced from PubChem (CID 173410501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).