2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione

C34H31FN4OS — CID 166509757

About 2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione

2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione (PubChem CID 166509757) has the molecular formula C34H31FN4OS and a molecular weight of 562.71 g/mol. Its IUPAC name is 2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione.

Molecular Properties

• Compound Name: 2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione
• PubChem CID: 166509757
• Molecular Formula: C34H31FN4OS
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.22
• IUPAC Name: 2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione
• SMILES: CN1CCC(c2ccc(-c3ccc4c(c3)C(=S)N([C@@H](c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
• InChI: InChI=1S/C34H31FN4OS/c1-38-16-14-23(15-17-38)21-6-8-22(9-7-21)24-10-11-25-20-39(34(41)27(25)18-24)32(28-19-26(35)12-13-31(28)40)33-36-29-4-2-3-5-30(29)37-33/h2-13,18-19,23,32,40H,14-17,20H2,1H3,(H,36,37)/t32-/m1/s1
• InChIKey: ILTLJZCSWKAFBJ-JGCGQSQUSA-N
• XLogP: 7.16
• TPSA: 55.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione?

The IUPAC name of 2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione (CID 166509757) is 2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione.

What is the SMILES notation for 2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione?

The canonical SMILES for 2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione is CN1CCC(c2ccc(-c3ccc4c(c3)C(=S)N([C@@H](c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1.

What is the InChIKey of 2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione?

The InChIKey is ILTLJZCSWKAFBJ-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H31FN4OS/c1-38-16-14-23(15-17-38)21-6-8-22(9-7-21)24-10-11-25-20-39(34(41)27(25)18-24)32(28-19-26(35)12-13-31(28)40)33-36-29-4-2-3-5-30(29)37-33/h2-13,18-19,23,32,40H,14-17,20H2,1H3,(H,36,37)/t32-/m1/s1.

What are the key properties of 2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione?

2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione has a molecular weight of 562.71 g/mol, XLogP of 7.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione is sourced from PubChem (CID 166509757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).