1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]piperidin-2-one

C24H33N3O2S — CID 18738385

IUPAC1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]piperidin-2-one
SMILESCC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)cs2)CC1
InChIInChI=1S/C24H33N3O2S/c1-19(2)29-23-8-4-3-7-22(23)26-13-11-25(12-14-26)17-21-15-20(18-30-21)16-27-10-6-5-9-24(27)28/h3-4,7-8,15,18-19H,5-6,9-14,16-17H2,1-2H3
InChIKeySEMGFDKQHLCMCA-UHFFFAOYSA-N
MW427.61 g/mol
LogP4.37
Rot. Bonds7

About 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]piperidin-2-one

1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]piperidin-2-one (PubChem CID 18738385) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]piperidin-2-one
PubChem CID18738385
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]piperidin-2-one
SMILESCC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)cs2)CC1
InChIInChI=1S/C24H33N3O2S/c1-19(2)29-23-8-4-3-7-22(23)26-13-11-25(12-14-26)17-21-15-20(18-30-21)16-27-10-6-5-9-24(27)28/h3-4,7-8,15,18-19H,5-6,9-14,16-17H2,1-2H3
InChIKeySEMGFDKQHLCMCA-UHFFFAOYSA-N
XLogP4.37
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]piperidin-2-one?
The IUPAC name of 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]piperidin-2-one (CID 18738385) is 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]piperidin-2-one?
The canonical SMILES for 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]piperidin-2-one is CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)cs2)CC1.
What is the InChIKey of 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]piperidin-2-one?
The InChIKey is SEMGFDKQHLCMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-19(2)29-23-8-4-3-7-22(23)26-13-11-25(12-14-26)17-21-15-20(18-30-21)16-27-10-6-5-9-24(27)28/h3-4,7-8,15,18-19H,5-6,9-14,16-17H2,1-2H3.
What are the key properties of 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]piperidin-2-one?
1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]piperidin-2-one has a molecular weight of 427.61 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methyl]piperidin-2-one is sourced from PubChem (CID 18738385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).