[(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone

C25H27N3O2S — CID 42122412

IUPAC[(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
SMILESCOc1ccc(-c2ncc(CN3CCC[C@@H](C(=O)c4ccccc4SC)C3)cn2)cc1
InChIInChI=1S/C25H27N3O2S/c1-30-21-11-9-19(10-12-21)25-26-14-18(15-27-25)16-28-13-5-6-20(17-28)24(29)22-7-3-4-8-23(22)31-2/h3-4,7-12,14-15,20H,5-6,13,16-17H2,1-2H3/t20-/m1/s1
InChIKeyUMKHZTAEXBNGLV-HXUWFJFHSA-N
MW433.58 g/mol
LogP4.97
Rot. Bonds7

About [(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone

[(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 42122412) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is [(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID42122412
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name[(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
SMILESCOc1ccc(-c2ncc(CN3CCC[C@@H](C(=O)c4ccccc4SC)C3)cn2)cc1
InChIInChI=1S/C25H27N3O2S/c1-30-21-11-9-19(10-12-21)25-26-14-18(15-27-25)16-28-13-5-6-20(17-28)24(29)22-7-3-4-8-23(22)31-2/h3-4,7-12,14-15,20H,5-6,13,16-17H2,1-2H3/t20-/m1/s1
InChIKeyUMKHZTAEXBNGLV-HXUWFJFHSA-N
XLogP4.97
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone with MolForge

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Related Compounds

[1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 45220380
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 45188405
3-(4-methoxyphenyl)-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one
CID 45167786
[(3R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 26406741
[(3S)-1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 25449567
N-ethyl-N-[[(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]ethanamine
CID 92590963
(5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
CID 45206328
(5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
CID 42465955
1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]azepan-4-amine
CID 74232657
[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
CID 92589335
N-(1-methylpyrazol-3-yl)-2-[(3S)-3-(2-methylsulfanylbenzoyl)piperidin-1-yl]acetamide
CID 124852169
[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42565343

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone (CID 42122412) is [(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone is COc1ccc(-c2ncc(CN3CCC[C@@H](C(=O)c4ccccc4SC)C3)cn2)cc1.
What is the InChIKey of [(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is UMKHZTAEXBNGLV-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-30-21-11-9-19(10-12-21)25-26-14-18(15-27-25)16-28-13-5-6-20(17-28)24(29)22-7-3-4-8-23(22)31-2/h3-4,7-12,14-15,20H,5-6,13,16-17H2,1-2H3/t20-/m1/s1.
What are the key properties of [(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone?
[(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 433.58 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 42122412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).