1-[3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one

C15H24N2O2S2 — CID 103506558

IUPAC1-[3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
SMILESCSc1c(N2CCCC(C)(O)C2)sc(C(=O)C(C)C)c1N
InChIInChI=1S/C15H24N2O2S2/c1-9(2)11(18)12-10(16)13(20-4)14(21-12)17-7-5-6-15(3,19)8-17/h9,19H,5-8,16H2,1-4H3
InChIKeyGRXLUMFBRODYNL-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.24
Rot. Bonds4

About 1-[3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one

1-[3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one (PubChem CID 103506558) has the molecular formula C15H24N2O2S2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-[3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
PubChem CID103506558
Molecular FormulaC15H24N2O2S2
Molecular Weight328.50 g/mol
Exact Mass328.13
IUPAC Name1-[3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
SMILESCSc1c(N2CCCC(C)(O)C2)sc(C(=O)C(C)C)c1N
InChIInChI=1S/C15H24N2O2S2/c1-9(2)11(18)12-10(16)13(20-4)14(21-12)17-7-5-6-15(3,19)8-17/h9,19H,5-8,16H2,1-4H3
InChIKeyGRXLUMFBRODYNL-UHFFFAOYSA-N
XLogP3.24
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one (CID 103506558) is 1-[3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one is CSc1c(N2CCCC(C)(O)C2)sc(C(=O)C(C)C)c1N.
What is the InChIKey of 1-[3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
The InChIKey is GRXLUMFBRODYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S2/c1-9(2)11(18)12-10(16)13(20-4)14(21-12)17-7-5-6-15(3,19)8-17/h9,19H,5-8,16H2,1-4H3.
What are the key properties of 1-[3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
1-[3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one has a molecular weight of 328.50 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 103506558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).