1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide

C22H32N4O4S — CID 45354861

IUPAC1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(CC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)CC1
InChIInChI=1S/C22H32N4O4S/c27-21(26-13-11-25(12-14-26)20-8-15-31(29,30)17-20)16-24-9-6-18(7-10-24)22(28)23-19-4-2-1-3-5-19/h1-5,18,20H,6-17H2,(H,23,28)
InChIKeyPBKKWNFLTXTWMG-UHFFFAOYSA-N
MW448.59 g/mol
LogP0.67
Rot. Bonds5

About 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide

1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 45354861) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
PubChem CID45354861
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Name1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(CC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)CC1
InChIInChI=1S/C22H32N4O4S/c27-21(26-13-11-25(12-14-26)20-8-15-31(29,30)17-20)16-24-9-6-18(7-10-24)22(28)23-19-4-2-1-3-5-19/h1-5,18,20H,6-17H2,(H,23,28)
InChIKeyPBKKWNFLTXTWMG-UHFFFAOYSA-N
XLogP0.67
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide with MolForge

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Related Compounds

1-[2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide
CID 55739312
1-(2-amino-2-oxoethyl)-N-phenylpiperidine-4-carboxamide
CID 9134210
2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 8620858
1-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 51284859
N-benzyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 24664554
2-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carbonyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 31298051
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
CID 131944662
1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 18131445
N-(4-methyl-2-pyridinyl)-1-[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl]piperidine-4-carboxamide
CID 55922165
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092
1-[2-(methylamino)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 78817800
(2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 71944338

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide (CID 45354861) is 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide is O=C(Nc1ccccc1)C1CCN(CC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)CC1.
What is the InChIKey of 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is PBKKWNFLTXTWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S/c27-21(26-13-11-25(12-14-26)20-8-15-31(29,30)17-20)16-24-9-6-18(7-10-24)22(28)23-19-4-2-1-3-5-19/h1-5,18,20H,6-17H2,(H,23,28).
What are the key properties of 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide?
1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 45354861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).