2-methoxy-1-[4-[(1-oxothian-4-yl)amino]piperidin-1-yl]ethanone

C13H24N2O3S — CID 54981916

IUPAC2-methoxy-1-[4-[(1-oxothian-4-yl)amino]piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(NC2CCS(=O)CC2)CC1
InChIInChI=1S/C13H24N2O3S/c1-18-10-13(16)15-6-2-11(3-7-15)14-12-4-8-19(17)9-5-12/h11-12,14H,2-10H2,1H3
InChIKeySBKFDPAGQRDSKI-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.12
Rot. Bonds4

About 2-methoxy-1-[4-[(1-oxothian-4-yl)amino]piperidin-1-yl]ethanone

2-methoxy-1-[4-[(1-oxothian-4-yl)amino]piperidin-1-yl]ethanone (PubChem CID 54981916) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-methoxy-1-[4-[(1-oxothian-4-yl)amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-[(1-oxothian-4-yl)amino]piperidin-1-yl]ethanone
PubChem CID54981916
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name2-methoxy-1-[4-[(1-oxothian-4-yl)amino]piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(NC2CCS(=O)CC2)CC1
InChIInChI=1S/C13H24N2O3S/c1-18-10-13(16)15-6-2-11(3-7-15)14-12-4-8-19(17)9-5-12/h11-12,14H,2-10H2,1H3
InChIKeySBKFDPAGQRDSKI-UHFFFAOYSA-N
XLogP0.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.12
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-[(1-oxothian-4-yl)amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-[(1-oxothian-4-yl)amino]piperidin-1-yl]ethanone (CID 54981916) is 2-methoxy-1-[4-[(1-oxothian-4-yl)amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-[(1-oxothian-4-yl)amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-[(1-oxothian-4-yl)amino]piperidin-1-yl]ethanone is COCC(=O)N1CCC(NC2CCS(=O)CC2)CC1.
What is the InChIKey of 2-methoxy-1-[4-[(1-oxothian-4-yl)amino]piperidin-1-yl]ethanone?
The InChIKey is SBKFDPAGQRDSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-18-10-13(16)15-6-2-11(3-7-15)14-12-4-8-19(17)9-5-12/h11-12,14H,2-10H2,1H3.
What are the key properties of 2-methoxy-1-[4-[(1-oxothian-4-yl)amino]piperidin-1-yl]ethanone?
2-methoxy-1-[4-[(1-oxothian-4-yl)amino]piperidin-1-yl]ethanone has a molecular weight of 288.41 g/mol, XLogP of 0.12, 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-[(1-oxothian-4-yl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 54981916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).