1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone

C21H28N4O2S3 — CID 45232458

IUPAC1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
SMILESCc1csc(SCC(=O)N2CCCC(c3nc(SCC4CCCO4)ncc3C)C2)n1
InChIInChI=1S/C21H28N4O2S3/c1-14-9-22-20(28-12-17-6-4-8-27-17)24-19(14)16-5-3-7-25(10-16)18(26)13-30-21-23-15(2)11-29-21/h9,11,16-17H,3-8,10,12-13H2,1-2H3
InChIKeyRVXATNGXALXCAH-UHFFFAOYSA-N
MW464.68 g/mol
LogP4.32
Rot. Bonds7

About 1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone

1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone (PubChem CID 45232458) has the molecular formula C21H28N4O2S3 and a molecular weight of 464.68 g/mol. Its IUPAC name is 1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
PubChem CID45232458
Molecular FormulaC21H28N4O2S3
Molecular Weight464.68 g/mol
Exact Mass464.14
IUPAC Name1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
SMILESCc1csc(SCC(=O)N2CCCC(c3nc(SCC4CCCO4)ncc3C)C2)n1
InChIInChI=1S/C21H28N4O2S3/c1-14-9-22-20(28-12-17-6-4-8-27-17)24-19(14)16-5-3-7-25(10-16)18(26)13-30-21-23-15(2)11-29-21/h9,11,16-17H,3-8,10,12-13H2,1-2H3
InChIKeyRVXATNGXALXCAH-UHFFFAOYSA-N
XLogP4.32
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 42433050
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
1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 42431808
1-[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
CID 95779059
1-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one
CID 95778944
1-(3,5-dimethylpiperidin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 4235369
1-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-1-one
CID 95778958
[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 45166426
1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 45238930

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 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) is 1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone is Cc1csc(SCC(=O)N2CCCC(c3nc(SCC4CCCO4)ncc3C)C2)n1.
What is the InChIKey of 1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The InChIKey is RVXATNGXALXCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S3/c1-14-9-22-20(28-12-17-6-4-8-27-17)24-19(14)16-5-3-7-25(10-16)18(26)13-30-21-23-15(2)11-29-21/h9,11,16-17H,3-8,10,12-13H2,1-2H3.
What are the key properties of 1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone has a molecular weight of 464.68 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 45232458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).