3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide

C13H20N4OS — CID 42463875

IUPAC3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
SMILESCSCCC(=O)N[C@@H]1CCCN(c2ncccn2)C1
InChIInChI=1S/C13H20N4OS/c1-19-9-5-12(18)16-11-4-2-8-17(10-11)13-14-6-3-7-15-13/h3,6-7,11H,2,4-5,8-10H2,1H3,(H,16,18)/t11-/m1/s1
InChIKeyVWWFALHACOLCOF-LLVKDONJSA-N
MW280.40 g/mol
LogP1.31
Rot. Bonds5

About 3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide

3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide (PubChem CID 42463875) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide.

Molecular Properties

Compound Name3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
PubChem CID42463875
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
SMILESCSCCC(=O)N[C@@H]1CCCN(c2ncccn2)C1
InChIInChI=1S/C13H20N4OS/c1-19-9-5-12(18)16-11-4-2-8-17(10-11)13-14-6-3-7-15-13/h3,6-7,11H,2,4-5,8-10H2,1H3,(H,16,18)/t11-/m1/s1
InChIKeyVWWFALHACOLCOF-LLVKDONJSA-N
XLogP1.31
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methylsulfanyl-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 42463878
2-ethoxy-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide
CID 60793288
3-(2-aminophenyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 125118161
3-(2-oxoazepan-1-yl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide
CID 131928797
3-(2-aminophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide;dihydrochloride
CID 120612580
(2S)-2-amino-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide
CID 79024327
4-(4-chlorophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide
CID 70737771
3-(2,5-dimethylphenoxy)-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide
CID 71893149
2-(1-adamantyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide
CID 94100426
N-butan-2-yl-3-[(1-pyrimidin-2-ylpiperidin-3-yl)carbamoylamino]propanamide
CID 51089111
2-imidazol-1-yl-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide
CID 91835587
4-(1H-pyrazol-4-yl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]butanamide
CID 125165028

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide?
The IUPAC name of 3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide (CID 42463875) is 3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide.
What is the SMILES notation for 3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide?
The canonical SMILES for 3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide is CSCCC(=O)N[C@@H]1CCCN(c2ncccn2)C1.
What is the InChIKey of 3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide?
The InChIKey is VWWFALHACOLCOF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-19-9-5-12(18)16-11-4-2-8-17(10-11)13-14-6-3-7-15-13/h3,6-7,11H,2,4-5,8-10H2,1H3,(H,16,18)/t11-/m1/s1.
What are the key properties of 3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide?
3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide has a molecular weight of 280.40 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide is sourced from PubChem (CID 42463875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).