2-methoxy-1-[4-(thiolan-3-ylamino)piperidin-1-yl]ethanone

C12H22N2O2S — CID 43747556

IUPAC2-methoxy-1-[4-(thiolan-3-ylamino)piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(NC2CCSC2)CC1
InChIInChI=1S/C12H22N2O2S/c1-16-8-12(15)14-5-2-10(3-6-14)13-11-4-7-17-9-11/h10-11,13H,2-9H2,1H3
InChIKeyKVDMJKMBWMXPOP-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.72
Rot. Bonds4

About 2-methoxy-1-[4-(thiolan-3-ylamino)piperidin-1-yl]ethanone

2-methoxy-1-[4-(thiolan-3-ylamino)piperidin-1-yl]ethanone (PubChem CID 43747556) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-methoxy-1-[4-(thiolan-3-ylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-(thiolan-3-ylamino)piperidin-1-yl]ethanone
PubChem CID43747556
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name2-methoxy-1-[4-(thiolan-3-ylamino)piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(NC2CCSC2)CC1
InChIInChI=1S/C12H22N2O2S/c1-16-8-12(15)14-5-2-10(3-6-14)13-11-4-7-17-9-11/h10-11,13H,2-9H2,1H3
InChIKeyKVDMJKMBWMXPOP-UHFFFAOYSA-N
XLogP0.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.72
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-(thiolan-3-ylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-(thiolan-3-ylamino)piperidin-1-yl]ethanone (CID 43747556) is 2-methoxy-1-[4-(thiolan-3-ylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-(thiolan-3-ylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-(thiolan-3-ylamino)piperidin-1-yl]ethanone is COCC(=O)N1CCC(NC2CCSC2)CC1.
What is the InChIKey of 2-methoxy-1-[4-(thiolan-3-ylamino)piperidin-1-yl]ethanone?
The InChIKey is KVDMJKMBWMXPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-16-8-12(15)14-5-2-10(3-6-14)13-11-4-7-17-9-11/h10-11,13H,2-9H2,1H3.
What are the key properties of 2-methoxy-1-[4-(thiolan-3-ylamino)piperidin-1-yl]ethanone?
2-methoxy-1-[4-(thiolan-3-ylamino)piperidin-1-yl]ethanone has a molecular weight of 258.39 g/mol, XLogP of 0.72, 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-(thiolan-3-ylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 43747556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).