1-[3-amino-5-(4-propan-2-ylazepan-1-yl)thiophen-2-yl]ethanone

C15H24N2OS — CID 103422612

IUPAC1-[3-amino-5-(4-propan-2-ylazepan-1-yl)thiophen-2-yl]ethanone
SMILESCC(=O)c1sc(N2CCCC(C(C)C)CC2)cc1N
InChIInChI=1S/C15H24N2OS/c1-10(2)12-5-4-7-17(8-6-12)14-9-13(16)15(19-14)11(3)18/h9-10,12H,4-8,16H2,1-3H3
InChIKeyNNKOTTQJOWLLOT-UHFFFAOYSA-N
MW280.44 g/mol
LogP3.80
Rot. Bonds3

About 1-[3-amino-5-(4-propan-2-ylazepan-1-yl)thiophen-2-yl]ethanone

1-[3-amino-5-(4-propan-2-ylazepan-1-yl)thiophen-2-yl]ethanone (PubChem CID 103422612) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 1-[3-amino-5-(4-propan-2-ylazepan-1-yl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-(4-propan-2-ylazepan-1-yl)thiophen-2-yl]ethanone
PubChem CID103422612
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name1-[3-amino-5-(4-propan-2-ylazepan-1-yl)thiophen-2-yl]ethanone
SMILESCC(=O)c1sc(N2CCCC(C(C)C)CC2)cc1N
InChIInChI=1S/C15H24N2OS/c1-10(2)12-5-4-7-17(8-6-12)14-9-13(16)15(19-14)11(3)18/h9-10,12H,4-8,16H2,1-3H3
InChIKeyNNKOTTQJOWLLOT-UHFFFAOYSA-N
XLogP3.80
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(4-propan-2-ylazepan-1-yl)thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-5-(4-propan-2-ylazepan-1-yl)thiophen-2-yl]ethanone (CID 103422612) is 1-[3-amino-5-(4-propan-2-ylazepan-1-yl)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-5-(4-propan-2-ylazepan-1-yl)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-5-(4-propan-2-ylazepan-1-yl)thiophen-2-yl]ethanone is CC(=O)c1sc(N2CCCC(C(C)C)CC2)cc1N.
What is the InChIKey of 1-[3-amino-5-(4-propan-2-ylazepan-1-yl)thiophen-2-yl]ethanone?
The InChIKey is NNKOTTQJOWLLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-10(2)12-5-4-7-17(8-6-12)14-9-13(16)15(19-14)11(3)18/h9-10,12H,4-8,16H2,1-3H3.
What are the key properties of 1-[3-amino-5-(4-propan-2-ylazepan-1-yl)thiophen-2-yl]ethanone?
1-[3-amino-5-(4-propan-2-ylazepan-1-yl)thiophen-2-yl]ethanone has a molecular weight of 280.44 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(4-propan-2-ylazepan-1-yl)thiophen-2-yl]ethanone is sourced from PubChem (CID 103422612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).