1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone

C23H35N3O4S — CID 55687508

IUPAC1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone
SMILESCC1CCCCN1C(=O)CN1CCN(C(=O)CS(=O)(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C23H35N3O4S/c1-20-8-5-6-12-26(20)22(27)18-24-13-15-25(16-14-24)23(28)19-31(29,30)17-7-11-21-9-3-2-4-10-21/h2-4,9-10,20H,5-8,11-19H2,1H3
InChIKeyYHOWLTPOLLBGKK-UHFFFAOYSA-N
MW449.62 g/mol
LogP1.58
Rot. Bonds8

About 1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone

1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone (PubChem CID 55687508) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone
PubChem CID55687508
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Name1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone
SMILESCC1CCCCN1C(=O)CN1CCN(C(=O)CS(=O)(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C23H35N3O4S/c1-20-8-5-6-12-26(20)22(27)18-24-13-15-25(16-14-24)23(28)19-31(29,30)17-7-11-21-9-3-2-4-10-21/h2-4,9-10,20H,5-8,11-19H2,1H3
InChIKeyYHOWLTPOLLBGKK-UHFFFAOYSA-N
XLogP1.58
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687164
2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]-N-propylacetamide
CID 55687126
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55689796
1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone
CID 55466903
3-(3-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]propan-1-one
CID 55564382
1-(2-methylpiperazin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119472033
3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one
CID 7339220
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119633023
2-[4-(2-indol-1-ylacetyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 87040579
1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 55564136
1-[(2R)-2-methylpiperidin-1-yl]-2-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]ethanone
CID 95353092
1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119416707

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone (CID 55687508) is 1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone is CC1CCCCN1C(=O)CN1CCN(C(=O)CS(=O)(=O)CCCc2ccccc2)CC1.
What is the InChIKey of 1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone?
The InChIKey is YHOWLTPOLLBGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-20-8-5-6-12-26(20)22(27)18-24-13-15-25(16-14-24)23(28)19-31(29,30)17-7-11-21-9-3-2-4-10-21/h2-4,9-10,20H,5-8,11-19H2,1H3.
What are the key properties of 1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone?
1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone has a molecular weight of 449.62 g/mol, XLogP of 1.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55687508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).