(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone

C20H24ClN3O2S — CID 46552669

IUPAC(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone
SMILESCOc1ccc(CCC2CCN(C(=O)c3nc(SC)ncc3Cl)CC2)cc1
InChIInChI=1S/C20H24ClN3O2S/c1-26-16-7-5-14(6-8-16)3-4-15-9-11-24(12-10-15)19(25)18-17(21)13-22-20(23-18)27-2/h5-8,13,15H,3-4,9-12H2,1-2H3
InChIKeyDIKXADGZZVBVFV-UHFFFAOYSA-N
MW405.95 g/mol
LogP4.35
Rot. Bonds6

About (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone

(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone (PubChem CID 46552669) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone
PubChem CID46552669
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC Name(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone
SMILESCOc1ccc(CCC2CCN(C(=O)c3nc(SC)ncc3Cl)CC2)cc1
InChIInChI=1S/C20H24ClN3O2S/c1-26-16-7-5-14(6-8-16)3-4-15-9-11-24(12-10-15)19(25)18-17(21)13-22-20(23-18)27-2/h5-8,13,15H,3-4,9-12H2,1-2H3
InChIKeyDIKXADGZZVBVFV-UHFFFAOYSA-N
XLogP4.35
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371144
ethyl 1-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperidine-4-carboxylate
CID 19154736
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 30777913
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 43047382
[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 56813827
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 55481734
2-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]phenoxy]acetamide
CID 17409629
4-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 146129180
[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-methylsulfanyl-3-pyridinyl)methanone
CID 86885379
3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid
CID 69258628
[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 75464002
[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone
CID 55691441

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone (CID 46552669) is (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone is COc1ccc(CCC2CCN(C(=O)c3nc(SC)ncc3Cl)CC2)cc1.
What is the InChIKey of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone?
The InChIKey is DIKXADGZZVBVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2S/c1-26-16-7-5-14(6-8-16)3-4-15-9-11-24(12-10-15)19(25)18-17(21)13-22-20(23-18)27-2/h5-8,13,15H,3-4,9-12H2,1-2H3.
What are the key properties of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone?
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone has a molecular weight of 405.95 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 46552669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).