N-[2,3-dihydro-1,4-benzoxathiin-2-yl-(1-ethylpyrazol-4-yl)methyl]ethanamine

C16H21N3OS — CID 106601719

IUPACN-[2,3-dihydro-1,4-benzoxathiin-2-yl-(1-ethylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cnn(CC)c1)C1CSc2ccccc2O1
InChIInChI=1S/C16H21N3OS/c1-3-17-16(12-9-18-19(4-2)10-12)14-11-21-15-8-6-5-7-13(15)20-14/h5-10,14,16-17H,3-4,11H2,1-2H3
InChIKeyFAXGAEKNHPIHBD-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.11
Rot. Bonds5

About N-[2,3-dihydro-1,4-benzoxathiin-2-yl-(1-ethylpyrazol-4-yl)methyl]ethanamine

N-[2,3-dihydro-1,4-benzoxathiin-2-yl-(1-ethylpyrazol-4-yl)methyl]ethanamine (PubChem CID 106601719) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[2,3-dihydro-1,4-benzoxathiin-2-yl-(1-ethylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[2,3-dihydro-1,4-benzoxathiin-2-yl-(1-ethylpyrazol-4-yl)methyl]ethanamine
PubChem CID106601719
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-[2,3-dihydro-1,4-benzoxathiin-2-yl-(1-ethylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cnn(CC)c1)C1CSc2ccccc2O1
InChIInChI=1S/C16H21N3OS/c1-3-17-16(12-9-18-19(4-2)10-12)14-11-21-15-8-6-5-7-13(15)20-14/h5-10,14,16-17H,3-4,11H2,1-2H3
InChIKeyFAXGAEKNHPIHBD-UHFFFAOYSA-N
XLogP3.11
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine
CID 106601718
N-[2,3-dihydro-1,4-benzoxathiin-2-yl(2,3-dihydrofuran-5-yl)methyl]ethanamine
CID 106601619
1-(2,3-dihydro-1-benzothiophen-3-yl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine
CID 105108762
N-[(1-ethylpyrazol-4-yl)-(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine
CID 79663131
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-3-methylidenepentan-1-amine
CID 106601624
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine
CID 106601575
N-[(1-ethylpyrazol-4-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 115816305
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methyl-3-pyridinyl)methanamine
CID 106601546
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-pyrazin-2-ylmethanamine
CID 106601582
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
CID 106601197
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N,2-dimethylbutan-1-amine
CID 106601449
[2,3-dihydro-1,4-benzoxathiin-2-yl-(5-methylthiophen-2-yl)methyl]hydrazine
CID 106602323

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dihydro-1,4-benzoxathiin-2-yl-(1-ethylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[2,3-dihydro-1,4-benzoxathiin-2-yl-(1-ethylpyrazol-4-yl)methyl]ethanamine (CID 106601719) is N-[2,3-dihydro-1,4-benzoxathiin-2-yl-(1-ethylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[2,3-dihydro-1,4-benzoxathiin-2-yl-(1-ethylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[2,3-dihydro-1,4-benzoxathiin-2-yl-(1-ethylpyrazol-4-yl)methyl]ethanamine is CCNC(c1cnn(CC)c1)C1CSc2ccccc2O1.
What is the InChIKey of N-[2,3-dihydro-1,4-benzoxathiin-2-yl-(1-ethylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is FAXGAEKNHPIHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-3-17-16(12-9-18-19(4-2)10-12)14-11-21-15-8-6-5-7-13(15)20-14/h5-10,14,16-17H,3-4,11H2,1-2H3.
What are the key properties of N-[2,3-dihydro-1,4-benzoxathiin-2-yl-(1-ethylpyrazol-4-yl)methyl]ethanamine?
N-[2,3-dihydro-1,4-benzoxathiin-2-yl-(1-ethylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 303.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dihydro-1,4-benzoxathiin-2-yl-(1-ethylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 106601719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).