2-[(3S,5S)-1-[(2-fluoro-6-hydroxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone

C31H30FN3O2S — CID 158706435

IUPAC2-[(3S,5S)-1-[(2-fluoro-6-hydroxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone
SMILESCc1nc2ccc(C3=NCc4ccc(C(=O)C[C@@H]5C[C@H](C)CN(Cc6c(O)cccc6F)C5)cc43)cc2s1
InChIInChI=1S/C31H30FN3O2S/c1-18-10-20(16-35(15-18)17-25-26(32)4-3-5-28(25)36)11-29(37)21-6-7-23-14-33-31(24(23)12-21)22-8-9-27-30(13-22)38-19(2)34-27/h3-9,12-13,18,20,36H,10-11,14-17H2,1-2H3/t18-,20-/m0/s1
InChIKeyDOLNHJDMJVSNIQ-ICSRJNTNSA-N
MW527.67 g/mol
LogP6.53
Rot. Bonds6

About 2-[(3S,5S)-1-[(2-fluoro-6-hydroxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone

2-[(3S,5S)-1-[(2-fluoro-6-hydroxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone (PubChem CID 158706435) has the molecular formula C31H30FN3O2S and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-[(3S,5S)-1-[(2-fluoro-6-hydroxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone.

Molecular Properties

Compound Name2-[(3S,5S)-1-[(2-fluoro-6-hydroxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone
PubChem CID158706435
Molecular FormulaC31H30FN3O2S
Molecular Weight527.67 g/mol
Exact Mass527.20
IUPAC Name2-[(3S,5S)-1-[(2-fluoro-6-hydroxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone
SMILESCc1nc2ccc(C3=NCc4ccc(C(=O)C[C@@H]5C[C@H](C)CN(Cc6c(O)cccc6F)C5)cc43)cc2s1
InChIInChI=1S/C31H30FN3O2S/c1-18-10-20(16-35(15-18)17-25-26(32)4-3-5-28(25)36)11-29(37)21-6-7-23-14-33-31(24(23)12-21)22-8-9-27-30(13-22)38-19(2)34-27/h3-9,12-13,18,20,36H,10-11,14-17H2,1-2H3/t18-,20-/m0/s1
InChIKeyDOLNHJDMJVSNIQ-ICSRJNTNSA-N
XLogP6.53
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-1-[(2-fluoro-6-hydroxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone?
The IUPAC name of 2-[(3S,5S)-1-[(2-fluoro-6-hydroxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone (CID 158706435) is 2-[(3S,5S)-1-[(2-fluoro-6-hydroxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone.
What is the SMILES notation for 2-[(3S,5S)-1-[(2-fluoro-6-hydroxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone?
The canonical SMILES for 2-[(3S,5S)-1-[(2-fluoro-6-hydroxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone is Cc1nc2ccc(C3=NCc4ccc(C(=O)C[C@@H]5C[C@H](C)CN(Cc6c(O)cccc6F)C5)cc43)cc2s1.
What is the InChIKey of 2-[(3S,5S)-1-[(2-fluoro-6-hydroxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone?
The InChIKey is DOLNHJDMJVSNIQ-ICSRJNTNSA-N. The full InChI is InChI=1S/C31H30FN3O2S/c1-18-10-20(16-35(15-18)17-25-26(32)4-3-5-28(25)36)11-29(37)21-6-7-23-14-33-31(24(23)12-21)22-8-9-27-30(13-22)38-19(2)34-27/h3-9,12-13,18,20,36H,10-11,14-17H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of 2-[(3S,5S)-1-[(2-fluoro-6-hydroxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone?
2-[(3S,5S)-1-[(2-fluoro-6-hydroxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone has a molecular weight of 527.67 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-1-[(2-fluoro-6-hydroxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone is sourced from PubChem (CID 158706435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).