1-[4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one

C22H33N3O4S — CID 56544721

IUPAC1-[4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESCS(=O)(=O)CCN1CCN(C(=O)C2CCN(C(=O)CCc3ccccc3)CC2)CC1
InChIInChI=1S/C22H33N3O4S/c1-30(28,29)18-17-23-13-15-25(16-14-23)22(27)20-9-11-24(12-10-20)21(26)8-7-19-5-3-2-4-6-19/h2-6,20H,7-18H2,1H3
InChIKeyPZFWCQKGJRMKNK-UHFFFAOYSA-N
MW435.59 g/mol
LogP1.05
Rot. Bonds7

About 1-[4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one

1-[4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 56544721) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-[4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID56544721
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Name1-[4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESCS(=O)(=O)CCN1CCN(C(=O)C2CCN(C(=O)CCc3ccccc3)CC2)CC1
InChIInChI=1S/C22H33N3O4S/c1-30(28,29)18-17-23-13-15-25(16-14-23)22(27)20-9-11-24(12-10-20)21(26)8-7-19-5-3-2-4-6-19/h2-6,20H,7-18H2,1H3
InChIKeyPZFWCQKGJRMKNK-UHFFFAOYSA-N
XLogP1.05
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 56544561
3-cyclohexyl-1-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one
CID 55916326
N,N-diethyl-2-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 55634289
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 113073570
1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119635073
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
N-cyclohexyl-4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]piperazine-1-carboxamide
CID 55634615
1-[4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 55845373
1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 6930824
1-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 46779037
1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 113073687
1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119487743

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one (CID 56544721) is 1-[4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one is CS(=O)(=O)CCN1CCN(C(=O)C2CCN(C(=O)CCc3ccccc3)CC2)CC1.
What is the InChIKey of 1-[4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is PZFWCQKGJRMKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-30(28,29)18-17-23-13-15-25(16-14-23)22(27)20-9-11-24(12-10-20)21(26)8-7-19-5-3-2-4-6-19/h2-6,20H,7-18H2,1H3.
What are the key properties of 1-[4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one?
1-[4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 435.59 g/mol, XLogP of 1.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 56544721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).