3-methyl-N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]butanamide

C16H26N4O2S — CID 42306395

IUPAC3-methyl-N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]butanamide
SMILESCSCC(=O)N1CCC(n2nccc2NC(=O)CC(C)C)CC1
InChIInChI=1S/C16H26N4O2S/c1-12(2)10-15(21)18-14-4-7-17-20(14)13-5-8-19(9-6-13)16(22)11-23-3/h4,7,12-13H,5-6,8-11H2,1-3H3,(H,18,21)
InChIKeyXEBKWEYVPSPKGY-UHFFFAOYSA-N
MW338.48 g/mol
LogP2.39
Rot. Bonds6

About 3-methyl-N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]butanamide

3-methyl-N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]butanamide (PubChem CID 42306395) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is 3-methyl-N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]butanamide
PubChem CID42306395
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name3-methyl-N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]butanamide
SMILESCSCC(=O)N1CCC(n2nccc2NC(=O)CC(C)C)CC1
InChIInChI=1S/C16H26N4O2S/c1-12(2)10-15(21)18-14-4-7-17-20(14)13-5-8-19(9-6-13)16(22)11-23-3/h4,7,12-13H,5-6,8-11H2,1-3H3,(H,18,21)
InChIKeyXEBKWEYVPSPKGY-UHFFFAOYSA-N
XLogP2.39
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]butanamide?
The IUPAC name of 3-methyl-N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]butanamide (CID 42306395) is 3-methyl-N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]butanamide?
The canonical SMILES for 3-methyl-N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]butanamide is CSCC(=O)N1CCC(n2nccc2NC(=O)CC(C)C)CC1.
What is the InChIKey of 3-methyl-N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]butanamide?
The InChIKey is XEBKWEYVPSPKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-12(2)10-15(21)18-14-4-7-17-20(14)13-5-8-19(9-6-13)16(22)11-23-3/h4,7,12-13H,5-6,8-11H2,1-3H3,(H,18,21).
What are the key properties of 3-methyl-N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]butanamide?
3-methyl-N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]butanamide has a molecular weight of 338.48 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]butanamide is sourced from PubChem (CID 42306395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).