2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(azepan-1-yl)ethanone

C12H19N3OS — CID 82119937

IUPAC2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(azepan-1-yl)ethanone
SMILESNCc1nc(CC(=O)N2CCCCCC2)cs1
InChIInChI=1S/C12H19N3OS/c13-8-11-14-10(9-17-11)7-12(16)15-5-3-1-2-4-6-15/h9H,1-8,13H2
InChIKeyAMGTYSRIHMOXCP-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.55
Rot. Bonds3

About 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(azepan-1-yl)ethanone

2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(azepan-1-yl)ethanone (PubChem CID 82119937) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(azepan-1-yl)ethanone
PubChem CID82119937
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(azepan-1-yl)ethanone
SMILESNCc1nc(CC(=O)N2CCCCCC2)cs1
InChIInChI=1S/C12H19N3OS/c13-8-11-14-10(9-17-11)7-12(16)15-5-3-1-2-4-6-15/h9H,1-8,13H2
InChIKeyAMGTYSRIHMOXCP-UHFFFAOYSA-N
XLogP1.55
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(azepan-1-yl)ethanone (CID 82119937) is 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(azepan-1-yl)ethanone is NCc1nc(CC(=O)N2CCCCCC2)cs1.
What is the InChIKey of 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(azepan-1-yl)ethanone?
The InChIKey is AMGTYSRIHMOXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c13-8-11-14-10(9-17-11)7-12(16)15-5-3-1-2-4-6-15/h9H,1-8,13H2.
What are the key properties of 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(azepan-1-yl)ethanone?
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(azepan-1-yl)ethanone has a molecular weight of 253.37 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 82119937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).