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

C31H30FN3O2S — CID 159009278

IUPAC1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone
SMILESCOc1cccc(F)c1CN1C[C@H](C)C[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4ncsc4c2)=NC3)C1
InChIInChI=1S/C31H30FN3O2S/c1-19-10-20(16-35(15-19)17-25-26(32)4-3-5-29(25)37-2)11-28(36)21-6-7-23-14-33-31(24(23)12-21)22-8-9-27-30(13-22)38-18-34-27/h3-9,12-13,18-20H,10-11,14-17H2,1-2H3/t19-,20-/m1/s1
InChIKeyUGHHECABQUTWFO-WOJBJXKFSA-N
MW527.67 g/mol
LogP6.53
Rot. Bonds7

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

1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone (PubChem CID 159009278) has the molecular formula C31H30FN3O2S and a molecular weight of 527.67 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone
PubChem CID159009278
Molecular FormulaC31H30FN3O2S
Molecular Weight527.67 g/mol
Exact Mass527.20
IUPAC Name1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone
SMILESCOc1cccc(F)c1CN1C[C@H](C)C[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4ncsc4c2)=NC3)C1
InChIInChI=1S/C31H30FN3O2S/c1-19-10-20(16-35(15-19)17-25-26(32)4-3-5-29(25)37-2)11-28(36)21-6-7-23-14-33-31(24(23)12-21)22-8-9-27-30(13-22)38-18-34-27/h3-9,12-13,18-20H,10-11,14-17H2,1-2H3/t19-,20-/m1/s1
InChIKeyUGHHECABQUTWFO-WOJBJXKFSA-N
XLogP6.53
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-methyl-N-[4-(naphthalen-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide
CID 122182056
1,3-benzothiazol-6-yl-[(3R)-3-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]methanone
CID 129565244
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
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 1,3-benzothiazole-6-carboxylate
CID 58026931
1,3-Benzothiazol-6-yl-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
CID 67168911
N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoyl]-1,3-benzothiazole-6-carbohydrazide
CID 91062669
N-[(3S,4R)-1-(1,3-benzothiazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 134278445
N-[(3S,4R)-1-(1,3-benzothiazole-6-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 134278796
1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]ethanone
CID 148303365
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone?
The IUPAC name of 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone (CID 159009278) is 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone?
The canonical SMILES for 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone is COc1cccc(F)c1CN1C[C@H](C)C[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4ncsc4c2)=NC3)C1.
What is the InChIKey of 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone?
The InChIKey is UGHHECABQUTWFO-WOJBJXKFSA-N. The full InChI is InChI=1S/C31H30FN3O2S/c1-19-10-20(16-35(15-19)17-25-26(32)4-3-5-29(25)37-2)11-28(36)21-6-7-23-14-33-31(24(23)12-21)22-8-9-27-30(13-22)38-18-34-27/h3-9,12-13,18-20H,10-11,14-17H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone?
1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone has a molecular weight of 527.67 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone is sourced from PubChem (CID 159009278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).