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

C22H25N5OS3 — CID 42433050

IUPAC1-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
SMILESCc1csc(SCC(=O)N2CCC[C@@H](c3nc(SCc4cccnc4)ncc3C)C2)n1
InChIInChI=1S/C22H25N5OS3/c1-15-9-24-21(29-13-17-5-3-7-23-10-17)26-20(15)18-6-4-8-27(11-18)19(28)14-31-22-25-16(2)12-30-22/h3,5,7,9-10,12,18H,4,6,8,11,13-14H2,1-2H3/t18-/m1/s1
InChIKeyOWKVQPZAJVYABW-GOSISDBHSA-N
MW471.68 g/mol
LogP4.74
Rot. Bonds7

About 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

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 (PubChem CID 42433050) has the molecular formula C22H25N5OS3 and a molecular weight of 471.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
PubChem CID42433050
Molecular FormulaC22H25N5OS3
Molecular Weight471.68 g/mol
Exact Mass471.12
IUPAC Name1-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
SMILESCc1csc(SCC(=O)N2CCC[C@@H](c3nc(SCc4cccnc4)ncc3C)C2)n1
InChIInChI=1S/C22H25N5OS3/c1-15-9-24-21(29-13-17-5-3-7-23-10-17)26-20(15)18-6-4-8-27(11-18)19(28)14-31-22-25-16(2)12-30-22/h3,5,7,9-10,12,18H,4,6,8,11,13-14H2,1-2H3/t18-/m1/s1
InChIKeyOWKVQPZAJVYABW-GOSISDBHSA-N
XLogP4.74
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.68
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 45238930
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-(2,3-difluorophenyl)-1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 45217120
(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
2-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]chromen-4-one
CID 42210971
2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 45170036
[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-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 42431808
(2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
CID 42406488
(2R)-1-[(3R)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one
CID 26356129
5-methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine
CID 45167404
1-(3,5-dimethylpiperidin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 4235369

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1csc(SCC(=O)N2CCC[C@@H](c3nc(SCc4cccnc4)ncc3C)C2)n1.
What is the InChIKey of 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?
The InChIKey is OWKVQPZAJVYABW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25N5OS3/c1-15-9-24-21(29-13-17-5-3-7-23-10-17)26-20(15)18-6-4-8-27(11-18)19(28)14-31-22-25-16(2)12-30-22/h3,5,7,9-10,12,18H,4,6,8,11,13-14H2,1-2H3/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 471.68 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42433050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).