1-[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

C21H38N4O5S — CID 55601159

IUPAC1-[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC1CN(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)C(C)(C)C)CC3)CC2)CC(C)O1
InChIInChI=1S/C21H38N4O5S/c1-16-14-25(15-17(2)30-16)31(28,29)24-12-10-22(11-13-24)19(26)18-6-8-23(9-7-18)20(27)21(3,4)5/h16-18H,6-15H2,1-5H3
InChIKeyZLLOBDLMZVYUNM-UHFFFAOYSA-N
MW458.63 g/mol
LogP0.77
Rot. Bonds3

About 1-[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 55601159) has the molecular formula C21H38N4O5S and a molecular weight of 458.63 g/mol. Its IUPAC name is 1-[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID55601159
Molecular FormulaC21H38N4O5S
Molecular Weight458.63 g/mol
Exact Mass458.26
IUPAC Name1-[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC1CN(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)C(C)(C)C)CC3)CC2)CC(C)O1
InChIInChI=1S/C21H38N4O5S/c1-16-14-25(15-17(2)30-16)31(28,29)24-12-10-22(11-13-24)19(26)18-6-8-23(9-7-18)20(27)21(3,4)5/h16-18H,6-15H2,1-5H3
InChIKeyZLLOBDLMZVYUNM-UHFFFAOYSA-N
XLogP0.77
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 55601159) is 1-[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is CC1CN(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)C(C)(C)C)CC3)CC2)CC(C)O1.
What is the InChIKey of 1-[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ZLLOBDLMZVYUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O5S/c1-16-14-25(15-17(2)30-16)31(28,29)24-12-10-22(11-13-24)19(26)18-6-8-23(9-7-18)20(27)21(3,4)5/h16-18H,6-15H2,1-5H3.
What are the key properties of 1-[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 458.63 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 55601159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).