1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-5-yl]ethanamine

C14H17N3OS — CID 63191127

IUPAC1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-5-yl]ethanamine
SMILESCC(N)c1cnc(N2CCOc3ccccc3C2)s1
InChIInChI=1S/C14H17N3OS/c1-10(15)13-8-16-14(19-13)17-6-7-18-12-5-3-2-4-11(12)9-17/h2-5,8,10H,6-7,9,15H2,1H3
InChIKeyQXGYXVFJKKRWMR-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.56
Rot. Bonds2

About 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-5-yl]ethanamine

1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-5-yl]ethanamine (PubChem CID 63191127) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-5-yl]ethanamine
PubChem CID63191127
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-5-yl]ethanamine
SMILESCC(N)c1cnc(N2CCOc3ccccc3C2)s1
InChIInChI=1S/C14H17N3OS/c1-10(15)13-8-16-14(19-13)17-6-7-18-12-5-3-2-4-11(12)9-17/h2-5,8,10H,6-7,9,15H2,1H3
InChIKeyQXGYXVFJKKRWMR-UHFFFAOYSA-N
XLogP2.56
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-5-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-5-yl]ethanamine?
The IUPAC name of 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-5-yl]ethanamine (CID 63191127) is 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-5-yl]ethanamine.
What is the SMILES notation for 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-5-yl]ethanamine?
The canonical SMILES for 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-5-yl]ethanamine is CC(N)c1cnc(N2CCOc3ccccc3C2)s1.
What is the InChIKey of 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-5-yl]ethanamine?
The InChIKey is QXGYXVFJKKRWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-10(15)13-8-16-14(19-13)17-6-7-18-12-5-3-2-4-11(12)9-17/h2-5,8,10H,6-7,9,15H2,1H3.
What are the key properties of 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-5-yl]ethanamine?
1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-5-yl]ethanamine has a molecular weight of 275.38 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-5-yl]ethanamine is sourced from PubChem (CID 63191127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).