5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine

C16H21N3O2S2 — CID 99936698

IUPAC5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine
SMILESCS(=O)(=O)C[C@@H]1CCCN(Cc2cnc(-c3cccs3)nc2)C1
InChIInChI=1S/C16H21N3O2S2/c1-23(20,21)12-13-4-2-6-19(10-13)11-14-8-17-16(18-9-14)15-5-3-7-22-15/h3,5,7-9,13H,2,4,6,10-12H2,1H3/t13-/m1/s1
InChIKeyWKAHZOOHUZDTQW-CYBMUJFWSA-N
MW351.50 g/mol
LogP2.46
Rot. Bonds5

About 5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine

5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine (PubChem CID 99936698) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine.

Molecular Properties

Compound Name5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine
PubChem CID99936698
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC Name5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine
SMILESCS(=O)(=O)C[C@@H]1CCCN(Cc2cnc(-c3cccs3)nc2)C1
InChIInChI=1S/C16H21N3O2S2/c1-23(20,21)12-13-4-2-6-19(10-13)11-14-8-17-16(18-9-14)15-5-3-7-22-15/h3,5,7-9,13H,2,4,6,10-12H2,1H3/t13-/m1/s1
InChIKeyWKAHZOOHUZDTQW-CYBMUJFWSA-N
XLogP2.46
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide
CID 77096663
2-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]quinoxaline
CID 167746759
(3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
CID 72888147
(2S)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]morpholine-2-carboxylic acid
CID 95894538
(3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70728579
[1-(2-thiophen-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 119059682
3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 77082111
2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane
CID 166316518
N,N-dimethyl-1-[4-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]phenyl]methanamine
CID 77080810
2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 131927956
2-methyl-3-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 99940385
5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole
CID 99929505

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine?
The IUPAC name of 5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine (CID 99936698) is 5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine.
What is the SMILES notation for 5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine?
The canonical SMILES for 5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine is CS(=O)(=O)C[C@@H]1CCCN(Cc2cnc(-c3cccs3)nc2)C1.
What is the InChIKey of 5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine?
The InChIKey is WKAHZOOHUZDTQW-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-23(20,21)12-13-4-2-6-19(10-13)11-14-8-17-16(18-9-14)15-5-3-7-22-15/h3,5,7-9,13H,2,4,6,10-12H2,1H3/t13-/m1/s1.
What are the key properties of 5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine?
5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine has a molecular weight of 351.50 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine is sourced from PubChem (CID 99936698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).