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

IUPAC2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione
SMILESCN1CCC(c2ccc(-c3ccc4c(c3)C(=S)N([C@@H](c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=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
InChIKeyILTLJZCSWKAFBJ-JGCGQSQUSA-N
MW562.71 g/mol
LogP7.16
Rot. Bonds5

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 Name2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione
PubChem CID166509757
Molecular FormulaC34H31FN4OS
Molecular Weight562.71 g/mol
Exact Mass562.22
IUPAC Name2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione
SMILESCN1CCC(c2ccc(-c3ccc4c(c3)C(=S)N([C@@H](c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=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
InChIKeyILTLJZCSWKAFBJ-JGCGQSQUSA-N
XLogP7.16
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).