(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine

C21H18FN3O3S — CID 164915501

IUPAC(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine
SMILESCS(=O)(=O)c1nc(C[C@H](N)c2ccccc2-c2noc3ccccc23)ccc1F
InChIInChI=1S/C21H18FN3O3S/c1-29(26,27)21-17(22)11-10-13(24-21)12-18(23)14-6-2-3-7-15(14)20-16-8-4-5-9-19(16)28-25-20/h2-11,18H,12,23H2,1H3/t18-/m0/s1
InChIKeyZMYACISLQIFLAA-SFHVURJKSA-N
MW411.46 g/mol
LogP3.67
Rot. Bonds5

About (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine

(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine (PubChem CID 164915501) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine
PubChem CID164915501
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine
SMILESCS(=O)(=O)c1nc(C[C@H](N)c2ccccc2-c2noc3ccccc23)ccc1F
InChIInChI=1S/C21H18FN3O3S/c1-29(26,27)21-17(22)11-10-13(24-21)12-18(23)14-6-2-3-7-15(14)20-16-8-4-5-9-19(16)28-25-20/h2-11,18H,12,23H2,1H3/t18-/m0/s1
InChIKeyZMYACISLQIFLAA-SFHVURJKSA-N
XLogP3.67
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine?
The IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine (CID 164915501) is (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine.
What is the SMILES notation for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine?
The canonical SMILES for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine is CS(=O)(=O)c1nc(C[C@H](N)c2ccccc2-c2noc3ccccc23)ccc1F.
What is the InChIKey of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine?
The InChIKey is ZMYACISLQIFLAA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-29(26,27)21-17(22)11-10-13(24-21)12-18(23)14-6-2-3-7-15(14)20-16-8-4-5-9-19(16)28-25-20/h2-11,18H,12,23H2,1H3/t18-/m0/s1.
What are the key properties of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine?
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine has a molecular weight of 411.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine is sourced from PubChem (CID 164915501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).