2-[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-methylacetamide

C16H31N3O3S — CID 90196640

IUPAC2-[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSC(C)(C)CCC(=O)N1CCN(CCOC)CC1
InChIInChI=1S/C16H31N3O3S/c1-16(2,23-13-14(20)17-3)6-5-15(21)19-9-7-18(8-10-19)11-12-22-4/h5-13H2,1-4H3,(H,17,20)
InChIKeyXLEIJCJYSPEAGN-UHFFFAOYSA-N
MW345.51 g/mol
LogP0.81
Rot. Bonds9

About 2-[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-methylacetamide

2-[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-methylacetamide (PubChem CID 90196640) has the molecular formula C16H31N3O3S and a molecular weight of 345.51 g/mol. Its IUPAC name is 2-[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-methylacetamide
PubChem CID90196640
Molecular FormulaC16H31N3O3S
Molecular Weight345.51 g/mol
Exact Mass345.21
IUPAC Name2-[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSC(C)(C)CCC(=O)N1CCN(CCOC)CC1
InChIInChI=1S/C16H31N3O3S/c1-16(2,23-13-14(20)17-3)6-5-15(21)19-9-7-18(8-10-19)11-12-22-4/h5-13H2,1-4H3,(H,17,20)
InChIKeyXLEIJCJYSPEAGN-UHFFFAOYSA-N
XLogP0.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of 2-[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-methylacetamide (CID 90196640) is 2-[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for 2-[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-methylacetamide is CNC(=O)CSC(C)(C)CCC(=O)N1CCN(CCOC)CC1.
What is the InChIKey of 2-[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is XLEIJCJYSPEAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3S/c1-16(2,23-13-14(20)17-3)6-5-15(21)19-9-7-18(8-10-19)11-12-22-4/h5-13H2,1-4H3,(H,17,20).
What are the key properties of 2-[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-methylacetamide?
2-[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 345.51 g/mol, XLogP of 0.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 90196640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).