1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone

C22H31N3OS — CID 56763992

IUPAC1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCc1cc(C)n(CC2CCN(C(=O)Cc3ccc(SC(C)C)cc3)CC2)n1
InChIInChI=1S/C22H31N3OS/c1-16(2)27-21-7-5-19(6-8-21)14-22(26)24-11-9-20(10-12-24)15-25-18(4)13-17(3)23-25/h5-8,13,16,20H,9-12,14-15H2,1-4H3
InChIKeyXVAJPCNSNHFNPB-UHFFFAOYSA-N
MW385.58 g/mol
LogP4.48
Rot. Bonds6

About 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone

1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (PubChem CID 56763992) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
PubChem CID56763992
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCc1cc(C)n(CC2CCN(C(=O)Cc3ccc(SC(C)C)cc3)CC2)n1
InChIInChI=1S/C22H31N3OS/c1-16(2)27-21-7-5-19(6-8-21)14-22(26)24-11-9-20(10-12-24)15-25-18(4)13-17(3)23-25/h5-8,13,16,20H,9-12,14-15H2,1-4H3
InChIKeyXVAJPCNSNHFNPB-UHFFFAOYSA-N
XLogP4.48
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (CID 56763992) is 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone is Cc1cc(C)n(CC2CCN(C(=O)Cc3ccc(SC(C)C)cc3)CC2)n1.
What is the InChIKey of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The InChIKey is XVAJPCNSNHFNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-16(2)27-21-7-5-19(6-8-21)14-22(26)24-11-9-20(10-12-24)15-25-18(4)13-17(3)23-25/h5-8,13,16,20H,9-12,14-15H2,1-4H3.
What are the key properties of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone has a molecular weight of 385.58 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 56763992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).