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

C19H22ClN3O2S — CID 42465955

IUPAC(5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)[C@@H]1CCCN(Cc2cnc(SC)nc2)C1
InChIInChI=1S/C19H22ClN3O2S/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/t14-/m1/s1
InChIKeyOIQLDYLKPXTGIT-CQSZACIVSA-N
MW391.92 g/mol
LogP3.96
Rot. Bonds6

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

(5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone (PubChem CID 42465955) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
PubChem CID42465955
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC Name(5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)[C@@H]1CCCN(Cc2cnc(SC)nc2)C1
InChIInChI=1S/C19H22ClN3O2S/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/t14-/m1/s1
InChIKeyOIQLDYLKPXTGIT-CQSZACIVSA-N
XLogP3.96
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
CID 45206328
(5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone
CID 45251096
(5-chloro-2-methoxyphenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone
CID 26407940
(3-fluoro-4-phenylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
CID 45248514
(5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone
CID 26331855
(3-chlorophenyl)-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516135
(3-chlorophenyl)-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516133
[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-(2,4-dimethoxyphenyl)methanone
CID 26400044
1-[3-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 25453186
[(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 42122412
(5-chloro-2-methoxyphenyl)-cycloheptylmethanone
CID 65399771
(4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42344821

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone (CID 42465955) is (5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone is COc1ccc(Cl)cc1C(=O)[C@@H]1CCCN(Cc2cnc(SC)nc2)C1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone?
The InChIKey is OIQLDYLKPXTGIT-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/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/t14-/m1/s1.
What are the key properties of (5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone?
(5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 391.92 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 42465955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).