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

C21H28N4O2S — CID 24791135

IUPACN-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
SMILESCSCC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C21H28N4O2S/c1-28-16-21(27)24-14-11-18(12-15-24)25-19(10-13-22-25)23-20(26)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10,13,18H,5,8-9,11-12,14-16H2,1H3,(H,23,26)
InChIKeyVGAQAWHERQIRAT-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.37
Rot. Bonds8

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

N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide (PubChem CID 24791135) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
PubChem CID24791135
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
SMILESCSCC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C21H28N4O2S/c1-28-16-21(27)24-14-11-18(12-15-24)25-19(10-13-22-25)23-20(26)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10,13,18H,5,8-9,11-12,14-16H2,1H3,(H,23,26)
InChIKeyVGAQAWHERQIRAT-UHFFFAOYSA-N
XLogP3.37
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[1-(2-cyclopropylacetyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
CID 56748004
4-phenyl-N-[2-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrazol-3-yl]butanamide
CID 42514153
N-[2-[1-(cyclohexene-1-carbonyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
CID 26328283
N-[2-[1-(4-methyl-4-methylsulfanylpentan-2-yl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
CID 45241923
N-[2-[1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
CID 42565376
N-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
CID 25369393
4-phenyl-N-[2-[1-[(2R)-4,4,4-trifluorobutan-2-yl]piperidin-4-yl]pyrazol-3-yl]butanamide
CID 26326222
N-[2-[1-(cyclobutanecarbonyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide
CID 25448307
4-phenyl-N-[2-[1-(1-pyridin-2-ylpropan-2-yl)piperidin-4-yl]pyrazol-3-yl]butanamide
CID 45216230
N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide
CID 42287752
3-phenyl-N-[2-[1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-3-yl]propanamide
CID 42404341
N-[2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide
CID 24819374

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
The IUPAC name of N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide (CID 24791135) is N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
The canonical SMILES for N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide is CSCC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1.
What is the InChIKey of N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
The InChIKey is VGAQAWHERQIRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-28-16-21(27)24-14-11-18(12-15-24)25-19(10-13-22-25)23-20(26)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10,13,18H,5,8-9,11-12,14-16H2,1H3,(H,23,26).
What are the key properties of N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide has a molecular weight of 400.55 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide is sourced from PubChem (CID 24791135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).