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

C22H30N4O2S — CID 24817749

IUPACN-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
SMILESCSCCC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C22H30N4O2S/c1-29-17-13-22(28)25-15-11-19(12-16-25)26-20(10-14-23-26)24-21(27)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10,14,19H,5,8-9,11-13,15-17H2,1H3,(H,24,27)
InChIKeyQCSHLUMSIDVGHL-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.76
Rot. Bonds9

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

N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide (PubChem CID 24817749) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
PubChem CID24817749
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC NameN-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
SMILESCSCCC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C22H30N4O2S/c1-29-17-13-22(28)25-15-11-19(12-16-25)26-20(10-14-23-26)24-21(27)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10,14,19H,5,8-9,11-13,15-17H2,1H3,(H,24,27)
InChIKeyQCSHLUMSIDVGHL-UHFFFAOYSA-N
XLogP3.76
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
The IUPAC name of N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide (CID 24817749) is N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
The canonical SMILES for N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide is CSCCC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1.
What is the InChIKey of N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
The InChIKey is QCSHLUMSIDVGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-29-17-13-22(28)25-15-11-19(12-16-25)26-20(10-14-23-26)24-21(27)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10,14,19H,5,8-9,11-13,15-17H2,1H3,(H,24,27).
What are the key properties of N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide has a molecular weight of 414.58 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide is sourced from PubChem (CID 24817749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).