1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine

C16H21N3OS — CID 106601395

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
SMILESCCc1cc(CC(N)C2CSc3ccccc3O2)n(C)n1
InChIInChI=1S/C16H21N3OS/c1-3-11-8-12(19(2)18-11)9-13(17)15-10-21-16-7-5-4-6-14(16)20-15/h4-8,13,15H,3,9-10,17H2,1-2H3
InChIKeyCKZKVBHVCDTADH-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.41
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine (PubChem CID 106601395) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
PubChem CID106601395
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
SMILESCCc1cc(CC(N)C2CSc3ccccc3O2)n(C)n1
InChIInChI=1S/C16H21N3OS/c1-3-11-8-12(19(2)18-11)9-13(17)15-10-21-16-7-5-4-6-14(16)20-15/h4-8,13,15H,3,9-10,17H2,1-2H3
InChIKeyCKZKVBHVCDTADH-UHFFFAOYSA-N
XLogP2.41
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-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

Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine
CID 106601263
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 105160076
[1-(2,3-dihydro-1-benzofuran-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethyl]hydrazine
CID 105263051
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine
CID 106601340
2-(3-ethyl-1-methylpyrazol-5-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 104999178
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
CID 106601197
2-(3-ethyl-1-methylpyrazol-5-yl)-1-(5-methyloxolan-3-yl)ethanamine
CID 104999342
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 106602195
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethylpyrazole
CID 82693864
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine
CID 106601327
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-methylidenepentyl]hydrazine
CID 106602324
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)heptylhydrazine
CID 106602182

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine (CID 106601395) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine is CCc1cc(CC(N)C2CSc3ccccc3O2)n(C)n1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine?
The InChIKey is CKZKVBHVCDTADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-3-11-8-12(19(2)18-11)9-13(17)15-10-21-16-7-5-4-6-14(16)20-15/h4-8,13,15H,3,9-10,17H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine has a molecular weight of 303.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine is sourced from PubChem (CID 106601395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).