1-[3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone

C13H17F3N2OS2 — CID 103422888

IUPAC1-[3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone
SMILESCSc1c(N2CCC(C(F)(F)F)CC2)sc(C(C)=O)c1N
InChIInChI=1S/C13H17F3N2OS2/c1-7(19)10-9(17)11(20-2)12(21-10)18-5-3-8(4-6-18)13(14,15)16/h8H,3-6,17H2,1-2H3
InChIKeyCHTQAPQEYXDKLQ-UHFFFAOYSA-N
MW338.42 g/mol
LogP4.03
Rot. Bonds3

About 1-[3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone

1-[3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone (PubChem CID 103422888) has the molecular formula C13H17F3N2OS2 and a molecular weight of 338.42 g/mol. Its IUPAC name is 1-[3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone
PubChem CID103422888
Molecular FormulaC13H17F3N2OS2
Molecular Weight338.42 g/mol
Exact Mass338.07
IUPAC Name1-[3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone
SMILESCSc1c(N2CCC(C(F)(F)F)CC2)sc(C(C)=O)c1N
InChIInChI=1S/C13H17F3N2OS2/c1-7(19)10-9(17)11(20-2)12(21-10)18-5-3-8(4-6-18)13(14,15)16/h8H,3-6,17H2,1-2H3
InChIKeyCHTQAPQEYXDKLQ-UHFFFAOYSA-N
XLogP4.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone (CID 103422888) is 1-[3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone is CSc1c(N2CCC(C(F)(F)F)CC2)sc(C(C)=O)c1N.
What is the InChIKey of 1-[3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone?
The InChIKey is CHTQAPQEYXDKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS2/c1-7(19)10-9(17)11(20-2)12(21-10)18-5-3-8(4-6-18)13(14,15)16/h8H,3-6,17H2,1-2H3.
What are the key properties of 1-[3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone?
1-[3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone has a molecular weight of 338.42 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 103422888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).