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

C21H28N4O2S — CID 24817299

IUPACN-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide
SMILESCSCCC(=O)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1
InChIInChI=1S/C21H28N4O2S/c1-28-16-12-21(27)24-14-10-18(11-15-24)25-19(9-13-22-25)23-20(26)8-7-17-5-3-2-4-6-17/h2-6,9,13,18H,7-8,10-12,14-16H2,1H3,(H,23,26)
InChIKeyJPKLGKMNMIMUTO-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.37
Rot. Bonds8

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

N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide (PubChem CID 24817299) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide
PubChem CID24817299
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide
SMILESCSCCC(=O)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1
InChIInChI=1S/C21H28N4O2S/c1-28-16-12-21(27)24-14-10-18(11-15-24)25-19(9-13-22-25)23-20(26)8-7-17-5-3-2-4-6-17/h2-6,9,13,18H,7-8,10-12,14-16H2,1H3,(H,23,26)
InChIKeyJPKLGKMNMIMUTO-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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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide?
The IUPAC name of N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide (CID 24817299) is N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide?
The canonical SMILES for N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide is CSCCC(=O)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1.
What is the InChIKey of N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide?
The InChIKey is JPKLGKMNMIMUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-28-16-12-21(27)24-14-10-18(11-15-24)25-19(9-13-22-25)23-20(26)8-7-17-5-3-2-4-6-17/h2-6,9,13,18H,7-8,10-12,14-16H2,1H3,(H,23,26).
What are the key properties of N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide?
N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide 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-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 24817299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).