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

C34H33FN4O3S — CID 153012165

IUPAC2-[(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
SMILESCOc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)Cc1nccs1
InChIInChI=1S/C34H33FN4O3S/c1-21-14-24(10-11-36-21)34-26-16-23(7-8-25(26)18-38-34)30(40)15-22-6-9-29(31(41)17-33-37-12-13-43-33)39(19-22)20-27-28(35)4-3-5-32(27)42-2/h3-5,7-8,10-14,16,22,29H,6,9,15,17-20H2,1-2H3/t22-,29-/m0/s1
InChIKeyVAGPOXFJWXIBBC-ZTOMLWHTSA-N
MW596.73 g/mol
LogP6.01
Rot. Bonds10

About 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

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 (PubChem CID 153012165) has the molecular formula C34H33FN4O3S and a molecular weight of 596.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID153012165
Molecular FormulaC34H33FN4O3S
Molecular Weight596.73 g/mol
Exact Mass596.23
IUPAC Name2-[(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
SMILESCOc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)Cc1nccs1
InChIInChI=1S/C34H33FN4O3S/c1-21-14-24(10-11-36-21)34-26-16-23(7-8-25(26)18-38-34)30(40)15-22-6-9-29(31(41)17-33-37-12-13-43-33)39(19-22)20-27-28(35)4-3-5-32(27)42-2/h3-5,7-8,10-14,16,22,29H,6,9,15,17-20H2,1-2H3/t22-,29-/m0/s1
InChIKeyVAGPOXFJWXIBBC-ZTOMLWHTSA-N
XLogP6.01
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone
CID 25124487
[5-[(5-Fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone
CID 25124488
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(1,3-thiazol-4-yl)phenyl]methanone
CID 25126516
[5-[(5-Fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(1,3-thiazol-4-yl)phenyl]methanone
CID 25126517
N-ethyl-2-[1-[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]piperidin-4-yl]-N-(1-oxo-1-pyridin-2-ylpropan-2-yl)-1,3-thiazole-4-carboxamide
CID 59209834
N-[4-[(5-fluoro-2-pyridinyl)oxymethyl]heptan-3-yl]-N,5-dimethyl-2-(1,3-thiazol-2-yl)benzamide
CID 138738494
[3-[(5-Fluoro-2-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(1,3-thiazol-4-yl)phenyl]methanone
CID 145523205
2-cyclopropyl-1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-yl]ethanone
CID 148295614
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-[[4-[3-[2-[3-[4-[(3,5-Dimethylpiperazin-1-yl)methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-3-pyridinyl]-3-oxopropyl]cyclohexyl]methyl]-1-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 153688828
2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methoxy-2-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 157264851
2-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 157277173

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)Cc1nccs1.
What is the InChIKey of 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?
The InChIKey is VAGPOXFJWXIBBC-ZTOMLWHTSA-N. The full InChI is InChI=1S/C34H33FN4O3S/c1-21-14-24(10-11-36-21)34-26-16-23(7-8-25(26)18-38-34)30(40)15-22-6-9-29(31(41)17-33-37-12-13-43-33)39(19-22)20-27-28(35)4-3-5-32(27)42-2/h3-5,7-8,10-14,16,22,29H,6,9,15,17-20H2,1-2H3/t22-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 596.73 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153012165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).