(4-chloro-2-methylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone

C19H22ClN3OS — CID 45172640

IUPAC(4-chloro-2-methylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
SMILESCSc1ncc(CN2CCCC(C(=O)c3ccc(Cl)cc3C)C2)cn1
InChIInChI=1S/C19H22ClN3OS/c1-13-8-16(20)5-6-17(13)18(24)15-4-3-7-23(12-15)11-14-9-21-19(25-2)22-10-14/h5-6,8-10,15H,3-4,7,11-12H2,1-2H3
InChIKeyZONFRDFUJCNVKZ-UHFFFAOYSA-N
MW375.93 g/mol
LogP4.26
Rot. Bonds5

About (4-chloro-2-methylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone

(4-chloro-2-methylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone (PubChem CID 45172640) has the molecular formula C19H22ClN3OS and a molecular weight of 375.93 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
PubChem CID45172640
Molecular FormulaC19H22ClN3OS
Molecular Weight375.93 g/mol
Exact Mass375.12
IUPAC Name(4-chloro-2-methylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
SMILESCSc1ncc(CN2CCCC(C(=O)c3ccc(Cl)cc3C)C2)cn1
InChIInChI=1S/C19H22ClN3OS/c1-13-8-16(20)5-6-17(13)18(24)15-4-3-7-23(12-15)11-14-9-21-19(25-2)22-10-14/h5-6,8-10,15H,3-4,7,11-12H2,1-2H3
InChIKeyZONFRDFUJCNVKZ-UHFFFAOYSA-N
XLogP4.26
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.93
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-chloro-2-methylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone with MolForge

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Related Compounds

(3-Chlorophenyl)(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone
CID 16189805
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 10411777
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-methyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470117
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-(3-phenyl-propyl)-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470138
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-phenethyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470152
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-(2-methoxy-ethyl)-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470368
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-ethyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470487
1-Benzyl-2-[8-(4-chloro-phenyl)-8-oxo-octylsulfanyl]-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470498
LX-6171
CID 15950717
(4-Tert-butylphenyl)(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone
CID 16191977
[4-(Methylthio)phenyl](1-{[2-(methylthio)pyrimidin-5-yl]methyl}piperidin-3-yl)methanone
CID 16191950
[2-(Methylthio)phenyl](1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone
CID 16190566

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone?
The IUPAC name of (4-chloro-2-methylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone (CID 45172640) is (4-chloro-2-methylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (4-chloro-2-methylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for (4-chloro-2-methylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone is CSc1ncc(CN2CCCC(C(=O)c3ccc(Cl)cc3C)C2)cn1.
What is the InChIKey of (4-chloro-2-methylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone?
The InChIKey is ZONFRDFUJCNVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3OS/c1-13-8-16(20)5-6-17(13)18(24)15-4-3-7-23(12-15)11-14-9-21-19(25-2)22-10-14/h5-6,8-10,15H,3-4,7,11-12H2,1-2H3.
What are the key properties of (4-chloro-2-methylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone?
(4-chloro-2-methylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 375.93 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 45172640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).