2-methoxy-1-[4-[[1-(2-methylsulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone

C16H29N3O3S — CID 145317124

IUPAC2-methoxy-1-[4-[[1-(2-methylsulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCN(CC2CCN(C(=O)CSC)CC2)CC1
InChIInChI=1S/C16H29N3O3S/c1-22-12-15(20)19-9-7-17(8-10-19)11-14-3-5-18(6-4-14)16(21)13-23-2/h14H,3-13H2,1-2H3
InChIKeyAUVUNBBNQLZJAJ-UHFFFAOYSA-N
MW343.49 g/mol
LogP0.38
Rot. Bonds6

About 2-methoxy-1-[4-[[1-(2-methylsulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone

2-methoxy-1-[4-[[1-(2-methylsulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 145317124) has the molecular formula C16H29N3O3S and a molecular weight of 343.49 g/mol. Its IUPAC name is 2-methoxy-1-[4-[[1-(2-methylsulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-[[1-(2-methylsulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone
PubChem CID145317124
Molecular FormulaC16H29N3O3S
Molecular Weight343.49 g/mol
Exact Mass343.19
IUPAC Name2-methoxy-1-[4-[[1-(2-methylsulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCN(CC2CCN(C(=O)CSC)CC2)CC1
InChIInChI=1S/C16H29N3O3S/c1-22-12-15(20)19-9-7-17(8-10-19)11-14-3-5-18(6-4-14)16(21)13-23-2/h14H,3-13H2,1-2H3
InChIKeyAUVUNBBNQLZJAJ-UHFFFAOYSA-N
XLogP0.38
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-[[1-(2-methylsulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-[[1-(2-methylsulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone (CID 145317124) is 2-methoxy-1-[4-[[1-(2-methylsulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-[[1-(2-methylsulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-[[1-(2-methylsulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone is COCC(=O)N1CCN(CC2CCN(C(=O)CSC)CC2)CC1.
What is the InChIKey of 2-methoxy-1-[4-[[1-(2-methylsulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is AUVUNBBNQLZJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3S/c1-22-12-15(20)19-9-7-17(8-10-19)11-14-3-5-18(6-4-14)16(21)13-23-2/h14H,3-13H2,1-2H3.
What are the key properties of 2-methoxy-1-[4-[[1-(2-methylsulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone?
2-methoxy-1-[4-[[1-(2-methylsulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 343.49 g/mol, XLogP of 0.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-[[1-(2-methylsulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 145317124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).