4-[(3S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidine

C25H33N3O2S — CID 42468211

IUPAC4-[(3S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidine
SMILESCOc1ccc(/C=C/CN2CCC[C@H](c3nc(SC[C@@H]4CCCO4)ncc3C)C2)cc1
InChIInChI=1S/C25H33N3O2S/c1-19-16-26-25(31-18-23-8-5-15-30-23)27-24(19)21-7-4-14-28(17-21)13-3-6-20-9-11-22(29-2)12-10-20/h3,6,9-12,16,21,23H,4-5,7-8,13-15,17-18H2,1-2H3/b6-3+/t21-,23-/m0/s1
InChIKeyLCJKIRWXYIGIAU-IZRJIQLISA-N
MW439.63 g/mol
LogP4.96
Rot. Bonds8

About 4-[(3S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidine

4-[(3S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidine (PubChem CID 42468211) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is 4-[(3S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-[(3S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidine
PubChem CID42468211
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC Name4-[(3S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidine
SMILESCOc1ccc(/C=C/CN2CCC[C@H](c3nc(SC[C@@H]4CCCO4)ncc3C)C2)cc1
InChIInChI=1S/C25H33N3O2S/c1-19-16-26-25(31-18-23-8-5-15-30-23)27-24(19)21-7-4-14-28(17-21)13-3-6-20-9-11-22(29-2)12-10-20/h3,6,9-12,16,21,23H,4-5,7-8,13-15,17-18H2,1-2H3/b6-3+/t21-,23-/m0/s1
InChIKeyLCJKIRWXYIGIAU-IZRJIQLISA-N
XLogP4.96
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 45232458
2-(4-chloro-2-methylphenoxy)-1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 45205830
2,3-dihydro-1,4-benzodioxin-6-yl-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 45210236
1,3-benzodioxol-5-yl-[(3R)-3-[5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 42419080
4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one
CID 45240724
4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine
CID 45174456
2-[3-[1-[3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 171135155
3-(4-fluorophenyl)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 74583256
2-[3-(4-methoxyphenyl)prop-2-enyl]-9-oxa-2-azaspiro[5.5]undecane
CID 171134843
4-[2-[5-methyl-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylethyl]morpholine
CID 126465783
2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 45170036
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 42166657

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidine?
The IUPAC name of 4-[(3S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidine (CID 42468211) is 4-[(3S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-[(3S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidine?
The canonical SMILES for 4-[(3S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidine is COc1ccc(/C=C/CN2CCC[C@H](c3nc(SC[C@@H]4CCCO4)ncc3C)C2)cc1.
What is the InChIKey of 4-[(3S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidine?
The InChIKey is LCJKIRWXYIGIAU-IZRJIQLISA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-19-16-26-25(31-18-23-8-5-15-30-23)27-24(19)21-7-4-14-28(17-21)13-3-6-20-9-11-22(29-2)12-10-20/h3,6,9-12,16,21,23H,4-5,7-8,13-15,17-18H2,1-2H3/b6-3+/t21-,23-/m0/s1.
What are the key properties of 4-[(3S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidine?
4-[(3S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidine has a molecular weight of 439.63 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidine is sourced from PubChem (CID 42468211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).