1-[3-amino-4-cyclopropyl-5-[4-(hydroxymethyl)piperidin-1-yl]thiophen-2-yl]ethanone

C15H22N2O2S — CID 103418331

IUPAC1-[3-amino-4-cyclopropyl-5-[4-(hydroxymethyl)piperidin-1-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1sc(N2CCC(CO)CC2)c(C2CC2)c1N
InChIInChI=1S/C15H22N2O2S/c1-9(19)14-13(16)12(11-2-3-11)15(20-14)17-6-4-10(8-18)5-7-17/h10-11,18H,2-8,16H2,1H3
InChIKeyIRIAMCCDERKBLJ-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.62
Rot. Bonds4

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

1-[3-amino-4-cyclopropyl-5-[4-(hydroxymethyl)piperidin-1-yl]thiophen-2-yl]ethanone (PubChem CID 103418331) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[3-amino-4-cyclopropyl-5-[4-(hydroxymethyl)piperidin-1-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-cyclopropyl-5-[4-(hydroxymethyl)piperidin-1-yl]thiophen-2-yl]ethanone
PubChem CID103418331
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-[3-amino-4-cyclopropyl-5-[4-(hydroxymethyl)piperidin-1-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1sc(N2CCC(CO)CC2)c(C2CC2)c1N
InChIInChI=1S/C15H22N2O2S/c1-9(19)14-13(16)12(11-2-3-11)15(20-14)17-6-4-10(8-18)5-7-17/h10-11,18H,2-8,16H2,1H3
InChIKeyIRIAMCCDERKBLJ-UHFFFAOYSA-N
XLogP2.62
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-cyclopropyl-5-[4-(hydroxymethyl)piperidin-1-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-4-cyclopropyl-5-[4-(hydroxymethyl)piperidin-1-yl]thiophen-2-yl]ethanone (CID 103418331) is 1-[3-amino-4-cyclopropyl-5-[4-(hydroxymethyl)piperidin-1-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-4-cyclopropyl-5-[4-(hydroxymethyl)piperidin-1-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-4-cyclopropyl-5-[4-(hydroxymethyl)piperidin-1-yl]thiophen-2-yl]ethanone is CC(=O)c1sc(N2CCC(CO)CC2)c(C2CC2)c1N.
What is the InChIKey of 1-[3-amino-4-cyclopropyl-5-[4-(hydroxymethyl)piperidin-1-yl]thiophen-2-yl]ethanone?
The InChIKey is IRIAMCCDERKBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-9(19)14-13(16)12(11-2-3-11)15(20-14)17-6-4-10(8-18)5-7-17/h10-11,18H,2-8,16H2,1H3.
What are the key properties of 1-[3-amino-4-cyclopropyl-5-[4-(hydroxymethyl)piperidin-1-yl]thiophen-2-yl]ethanone?
1-[3-amino-4-cyclopropyl-5-[4-(hydroxymethyl)piperidin-1-yl]thiophen-2-yl]ethanone has a molecular weight of 294.42 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-cyclopropyl-5-[4-(hydroxymethyl)piperidin-1-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 103418331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).