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

C22H32N4OS — CID 24791423

IUPACN-[2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
SMILESCSCCCN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C22H32N4OS/c1-28-18-6-15-25-16-12-20(13-17-25)26-21(11-14-23-26)24-22(27)10-5-9-19-7-3-2-4-8-19/h2-4,7-8,11,14,20H,5-6,9-10,12-13,15-18H2,1H3,(H,24,27)
InChIKeyISGHOICKYGSFAC-UHFFFAOYSA-N
MW400.59 g/mol
LogP4.23
Rot. Bonds10

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

N-[2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide (PubChem CID 24791423) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is N-[2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
PubChem CID24791423
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC NameN-[2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
SMILESCSCCCN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C22H32N4OS/c1-28-18-6-15-25-16-12-20(13-17-25)26-21(11-14-23-26)24-22(27)10-5-9-19-7-3-2-4-8-19/h2-4,7-8,11,14,20H,5-6,9-10,12-13,15-18H2,1H3,(H,24,27)
InChIKeyISGHOICKYGSFAC-UHFFFAOYSA-N
XLogP4.23
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
The IUPAC name of N-[2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide (CID 24791423) is N-[2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
The canonical SMILES for N-[2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide is CSCCCN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1.
What is the InChIKey of N-[2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
The InChIKey is ISGHOICKYGSFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-28-18-6-15-25-16-12-20(13-17-25)26-21(11-14-23-26)24-22(27)10-5-9-19-7-3-2-4-8-19/h2-4,7-8,11,14,20H,5-6,9-10,12-13,15-18H2,1H3,(H,24,27).
What are the key properties of N-[2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
N-[2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide has a molecular weight of 400.59 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide is sourced from PubChem (CID 24791423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).