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

C32H32FN3O2S — CID 161234766

IUPAC2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone
SMILESCOc1cccc(F)c1CN1C[C@@H](C)C[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nc(C)sc4c2)=NC3)C1
InChIInChI=1S/C32H32FN3O2S/c1-19-11-21(17-36(16-19)18-26-27(33)5-4-6-30(26)38-3)12-29(37)22-7-8-24-15-34-32(25(24)13-22)23-9-10-28-31(14-23)39-20(2)35-28/h4-10,13-14,19,21H,11-12,15-18H2,1-3H3/t19-,21-/m0/s1
InChIKeyWKMKHBLUHWIRHI-FPOVZHCZSA-N
MW541.69 g/mol
LogP6.83
Rot. Bonds7

About 2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)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-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone (PubChem CID 161234766) has the molecular formula C32H32FN3O2S and a molecular weight of 541.69 g/mol. Its IUPAC name is 2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)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-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone
PubChem CID161234766
Molecular FormulaC32H32FN3O2S
Molecular Weight541.69 g/mol
Exact Mass541.22
IUPAC Name2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone
SMILESCOc1cccc(F)c1CN1C[C@@H](C)C[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nc(C)sc4c2)=NC3)C1
InChIInChI=1S/C32H32FN3O2S/c1-19-11-21(17-36(16-19)18-26-27(33)5-4-6-30(26)38-3)12-29(37)22-7-8-24-15-34-32(25(24)13-22)23-9-10-28-31(14-23)39-20(2)35-28/h4-10,13-14,19,21H,11-12,15-18H2,1-3H3/t19-,21-/m0/s1
InChIKeyWKMKHBLUHWIRHI-FPOVZHCZSA-N
XLogP6.83
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[3-[2-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71610875
1-(4-(Benzo[d]thiazol-2-yl)piperidin-1-yl)-2-(4-methoxy-3-methylphenyl)ethanone
CID 16857536
3-[2-[3-[(4-Fluorophenyl)methyl]-1,3-benzothiazol-2-yl]vinyl]chromen-4-one
CID 129909747
3-[2-[3-[(3-Fluorophenyl)methyl]-1,3-benzothiazol-2-yl]vinyl]chromen-4-one
CID 129909749
(E)-1-(3,5-difluorophenyl)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one
CID 155808297
(E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 155813109
3-[4-[6-(3-Fluoro-4-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid
CID 58470247
2-[3-[2-[3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 78132580
3-(2-Cyclopropyl-1,3-benzothiazol-6-yl)-1-(3-fluoro-2-methylphenyl)-4-[(2-methoxyphenyl)methyl]cyclopent-2-ene-1-carboxylic acid
CID 117603040
2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone
CID 148717249
2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone
CID 148861587
2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(1,3-thiazol-2-yl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 153012165

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)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-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone (CID 161234766) is 2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone is COc1cccc(F)c1CN1C[C@@H](C)C[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nc(C)sc4c2)=NC3)C1.
What is the InChIKey of 2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone?
The InChIKey is WKMKHBLUHWIRHI-FPOVZHCZSA-N. The full InChI is InChI=1S/C32H32FN3O2S/c1-19-11-21(17-36(16-19)18-26-27(33)5-4-6-30(26)38-3)12-29(37)22-7-8-24-15-34-32(25(24)13-22)23-9-10-28-31(14-23)39-20(2)35-28/h4-10,13-14,19,21H,11-12,15-18H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of 2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)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-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone has a molecular weight of 541.69 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone is sourced from PubChem (CID 161234766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).