2-methoxy-1-[4-(thian-4-ylamino)piperidin-1-yl]ethanone

C13H24N2O2S — CID 43747652

IUPAC2-methoxy-1-[4-(thian-4-ylamino)piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(NC2CCSCC2)CC1
InChIInChI=1S/C13H24N2O2S/c1-17-10-13(16)15-6-2-11(3-7-15)14-12-4-8-18-9-5-12/h11-12,14H,2-10H2,1H3
InChIKeyZEBUGBDLTFMDEG-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.11
Rot. Bonds4

About 2-methoxy-1-[4-(thian-4-ylamino)piperidin-1-yl]ethanone

2-methoxy-1-[4-(thian-4-ylamino)piperidin-1-yl]ethanone (PubChem CID 43747652) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 2-methoxy-1-[4-(thian-4-ylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-(thian-4-ylamino)piperidin-1-yl]ethanone
PubChem CID43747652
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name2-methoxy-1-[4-(thian-4-ylamino)piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(NC2CCSCC2)CC1
InChIInChI=1S/C13H24N2O2S/c1-17-10-13(16)15-6-2-11(3-7-15)14-12-4-8-18-9-5-12/h11-12,14H,2-10H2,1H3
InChIKeyZEBUGBDLTFMDEG-UHFFFAOYSA-N
XLogP1.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-(thian-4-ylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-(thian-4-ylamino)piperidin-1-yl]ethanone (CID 43747652) is 2-methoxy-1-[4-(thian-4-ylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-(thian-4-ylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-(thian-4-ylamino)piperidin-1-yl]ethanone is COCC(=O)N1CCC(NC2CCSCC2)CC1.
What is the InChIKey of 2-methoxy-1-[4-(thian-4-ylamino)piperidin-1-yl]ethanone?
The InChIKey is ZEBUGBDLTFMDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-17-10-13(16)15-6-2-11(3-7-15)14-12-4-8-18-9-5-12/h11-12,14H,2-10H2,1H3.
What are the key properties of 2-methoxy-1-[4-(thian-4-ylamino)piperidin-1-yl]ethanone?
2-methoxy-1-[4-(thian-4-ylamino)piperidin-1-yl]ethanone has a molecular weight of 272.41 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-(thian-4-ylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 43747652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).