[6-(5-methylsulfonyl-1,3-benzoxazol-2-yl)-3-pyridinyl]methanamine

C14H13N3O3S — CID 81421458

IUPAC[6-(5-methylsulfonyl-1,3-benzoxazol-2-yl)-3-pyridinyl]methanamine
SMILESCS(=O)(=O)c1ccc2oc(-c3ccc(CN)cn3)nc2c1
InChIInChI=1S/C14H13N3O3S/c1-21(18,19)10-3-5-13-12(6-10)17-14(20-13)11-4-2-9(7-15)8-16-11/h2-6,8H,7,15H2,1H3
InChIKeyYQBKIEHOHKLJFL-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.75
Rot. Bonds3

About [6-(5-methylsulfonyl-1,3-benzoxazol-2-yl)-3-pyridinyl]methanamine

[6-(5-methylsulfonyl-1,3-benzoxazol-2-yl)-3-pyridinyl]methanamine (PubChem CID 81421458) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is [6-(5-methylsulfonyl-1,3-benzoxazol-2-yl)-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[6-(5-methylsulfonyl-1,3-benzoxazol-2-yl)-3-pyridinyl]methanamine
PubChem CID81421458
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name[6-(5-methylsulfonyl-1,3-benzoxazol-2-yl)-3-pyridinyl]methanamine
SMILESCS(=O)(=O)c1ccc2oc(-c3ccc(CN)cn3)nc2c1
InChIInChI=1S/C14H13N3O3S/c1-21(18,19)10-3-5-13-12(6-10)17-14(20-13)11-4-2-9(7-15)8-16-11/h2-6,8H,7,15H2,1H3
InChIKeyYQBKIEHOHKLJFL-UHFFFAOYSA-N
XLogP1.75
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(5-methylsulfonyl-1,3-benzoxazol-2-yl)-3-pyridinyl]methanamine?
The IUPAC name of [6-(5-methylsulfonyl-1,3-benzoxazol-2-yl)-3-pyridinyl]methanamine (CID 81421458) is [6-(5-methylsulfonyl-1,3-benzoxazol-2-yl)-3-pyridinyl]methanamine.
What is the SMILES notation for [6-(5-methylsulfonyl-1,3-benzoxazol-2-yl)-3-pyridinyl]methanamine?
The canonical SMILES for [6-(5-methylsulfonyl-1,3-benzoxazol-2-yl)-3-pyridinyl]methanamine is CS(=O)(=O)c1ccc2oc(-c3ccc(CN)cn3)nc2c1.
What is the InChIKey of [6-(5-methylsulfonyl-1,3-benzoxazol-2-yl)-3-pyridinyl]methanamine?
The InChIKey is YQBKIEHOHKLJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-21(18,19)10-3-5-13-12(6-10)17-14(20-13)11-4-2-9(7-15)8-16-11/h2-6,8H,7,15H2,1H3.
What are the key properties of [6-(5-methylsulfonyl-1,3-benzoxazol-2-yl)-3-pyridinyl]methanamine?
[6-(5-methylsulfonyl-1,3-benzoxazol-2-yl)-3-pyridinyl]methanamine has a molecular weight of 303.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-methylsulfonyl-1,3-benzoxazol-2-yl)-3-pyridinyl]methanamine is sourced from PubChem (CID 81421458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).