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

C31H30FN3O2S — CID 148717249

IUPAC2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone
SMILESCOc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nc(C)sc4c2)=NC3)C1
InChIInChI=1S/C31H30FN3O2S/c1-19-34-27-11-10-22(15-30(27)38-19)31-24-14-21(8-9-23(24)16-33-31)28(36)13-20-5-4-12-35(17-20)18-25-26(32)6-3-7-29(25)37-2/h3,6-11,14-15,20H,4-5,12-13,16-18H2,1-2H3/t20-/m0/s1
InChIKeyNYJFLPGEGSZZGB-FQEVSTJZSA-N
MW527.67 g/mol
LogP6.59
Rot. Bonds7

About 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

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 (PubChem CID 148717249) has the molecular formula C31H30FN3O2S and a molecular weight of 527.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone
PubChem CID148717249
Molecular FormulaC31H30FN3O2S
Molecular Weight527.67 g/mol
Exact Mass527.20
IUPAC Name2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone
SMILESCOc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nc(C)sc4c2)=NC3)C1
InChIInChI=1S/C31H30FN3O2S/c1-19-34-27-11-10-22(15-30(27)38-19)31-24-14-21(8-9-23(24)16-33-31)28(36)13-20-5-4-12-35(17-20)18-25-26(32)6-3-7-29(25)37-2/h3,6-11,14-15,20H,4-5,12-13,16-18H2,1-2H3/t20-/m0/s1
InChIKeyNYJFLPGEGSZZGB-FQEVSTJZSA-N
XLogP6.59
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 ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)benzyl]-2-methoxybenzamide
CID 979773
N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-2-methoxybenzamide
CID 16033360
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
4-Benzothiazol-2-ylpiperidyl 2-propoxyphenyl ketone
CID 16015902
2-(1,3-Benzothiazol-2-ylsulfanyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone
CID 155534501
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
CID 15994040
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
1-[4-[4-(1,3-Benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethanone
CID 18956592

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nc(C)sc4c2)=NC3)C1.
What is the InChIKey of 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?
The InChIKey is NYJFLPGEGSZZGB-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H30FN3O2S/c1-19-34-27-11-10-22(15-30(27)38-19)31-24-14-21(8-9-23(24)16-33-31)28(36)13-20-5-4-12-35(17-20)18-25-26(32)6-3-7-29(25)37-2/h3,6-11,14-15,20H,4-5,12-13,16-18H2,1-2H3/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 527.67 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 148717249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).