1-[3-amino-4-methoxy-5-(piperidin-4-ylamino)thiophen-2-yl]ethanone

C12H19N3O2S — CID 103525555

IUPAC1-[3-amino-4-methoxy-5-(piperidin-4-ylamino)thiophen-2-yl]ethanone
SMILESCOc1c(NC2CCNCC2)sc(C(C)=O)c1N
InChIInChI=1S/C12H19N3O2S/c1-7(16)11-9(13)10(17-2)12(18-11)15-8-3-5-14-6-4-8/h8,14-15H,3-6,13H2,1-2H3
InChIKeyQUBCLLDPRLXBNN-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.71
Rot. Bonds4

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

1-[3-amino-4-methoxy-5-(piperidin-4-ylamino)thiophen-2-yl]ethanone (PubChem CID 103525555) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-[3-amino-4-methoxy-5-(piperidin-4-ylamino)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-methoxy-5-(piperidin-4-ylamino)thiophen-2-yl]ethanone
PubChem CID103525555
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name1-[3-amino-4-methoxy-5-(piperidin-4-ylamino)thiophen-2-yl]ethanone
SMILESCOc1c(NC2CCNCC2)sc(C(C)=O)c1N
InChIInChI=1S/C12H19N3O2S/c1-7(16)11-9(13)10(17-2)12(18-11)15-8-3-5-14-6-4-8/h8,14-15H,3-6,13H2,1-2H3
InChIKeyQUBCLLDPRLXBNN-UHFFFAOYSA-N
XLogP1.71
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-methoxy-5-(piperidin-4-ylamino)thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-4-methoxy-5-(piperidin-4-ylamino)thiophen-2-yl]ethanone (CID 103525555) is 1-[3-amino-4-methoxy-5-(piperidin-4-ylamino)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-4-methoxy-5-(piperidin-4-ylamino)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-4-methoxy-5-(piperidin-4-ylamino)thiophen-2-yl]ethanone is COc1c(NC2CCNCC2)sc(C(C)=O)c1N.
What is the InChIKey of 1-[3-amino-4-methoxy-5-(piperidin-4-ylamino)thiophen-2-yl]ethanone?
The InChIKey is QUBCLLDPRLXBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-7(16)11-9(13)10(17-2)12(18-11)15-8-3-5-14-6-4-8/h8,14-15H,3-6,13H2,1-2H3.
What are the key properties of 1-[3-amino-4-methoxy-5-(piperidin-4-ylamino)thiophen-2-yl]ethanone?
1-[3-amino-4-methoxy-5-(piperidin-4-ylamino)thiophen-2-yl]ethanone has a molecular weight of 269.37 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-methoxy-5-(piperidin-4-ylamino)thiophen-2-yl]ethanone is sourced from PubChem (CID 103525555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).