(5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone

C19H22FN3O2S — CID 45206328

IUPAC(5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(F)cc1C(=O)C1CCCN(Cc2cnc(SC)nc2)C1
InChIInChI=1S/C19H22FN3O2S/c1-25-17-6-5-15(20)8-16(17)18(24)14-4-3-7-23(12-14)11-13-9-21-19(26-2)22-10-13/h5-6,8-10,14H,3-4,7,11-12H2,1-2H3
InChIKeyHVRSVDKLKLCFMP-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.44
Rot. Bonds6

About (5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone

(5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone (PubChem CID 45206328) has the molecular formula C19H22FN3O2S and a molecular weight of 375.47 g/mol. Its IUPAC name is (5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
PubChem CID45206328
Molecular FormulaC19H22FN3O2S
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC Name(5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(F)cc1C(=O)C1CCCN(Cc2cnc(SC)nc2)C1
InChIInChI=1S/C19H22FN3O2S/c1-25-17-6-5-15(20)8-16(17)18(24)14-4-3-7-23(12-14)11-13-9-21-19(26-2)22-10-13/h5-6,8-10,14H,3-4,7,11-12H2,1-2H3
InChIKeyHVRSVDKLKLCFMP-UHFFFAOYSA-N
XLogP3.44
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
CID 42465955
1-[3-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 25453186
(5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone
CID 26331855
2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile
CID 95550185
(3-fluoro-4-phenylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
CID 45248514
(5-fluoro-2-methoxyphenyl)-[(3S)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]methanone
CID 42591548
(5-fluoro-2-methoxyphenyl)-[(3S)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 42196001
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845792
[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-(2,4-dimethoxyphenyl)methanone
CID 26400044
[(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 42122412
[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 45169937
(2-methoxyphenyl)-[1-(quinolin-6-ylmethyl)piperidin-3-yl]methanone
CID 45183381

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone?
The IUPAC name of (5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone (CID 45206328) is (5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for (5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone is COc1ccc(F)cc1C(=O)C1CCCN(Cc2cnc(SC)nc2)C1.
What is the InChIKey of (5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone?
The InChIKey is HVRSVDKLKLCFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2S/c1-25-17-6-5-15(20)8-16(17)18(24)14-4-3-7-23(12-14)11-13-9-21-19(26-2)22-10-13/h5-6,8-10,14H,3-4,7,11-12H2,1-2H3.
What are the key properties of (5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone?
(5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 375.47 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 45206328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).