N-[5-ethylsulfonyl-2-[2-(triazol-1-yl)ethoxy]phenyl]-5-phenyl-1,3-oxazol-2-amine

C21H21N5O4S — CID 10048827

IUPACN-[5-ethylsulfonyl-2-[2-(triazol-1-yl)ethoxy]phenyl]-5-phenyl-1,3-oxazol-2-amine
SMILESCCS(=O)(=O)c1ccc(OCCn2ccnn2)c(Nc2ncc(-c3ccccc3)o2)c1
InChIInChI=1S/C21H21N5O4S/c1-2-31(27,28)17-8-9-19(29-13-12-26-11-10-23-25-26)18(14-17)24-21-22-15-20(30-21)16-6-4-3-5-7-16/h3-11,14-15H,2,12-13H2,1H3,(H,22,24)
InChIKeyMQOWMHDYMDSXQS-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.55
Rot. Bonds9

About N-[5-ethylsulfonyl-2-[2-(triazol-1-yl)ethoxy]phenyl]-5-phenyl-1,3-oxazol-2-amine

N-[5-ethylsulfonyl-2-[2-(triazol-1-yl)ethoxy]phenyl]-5-phenyl-1,3-oxazol-2-amine (PubChem CID 10048827) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is N-[5-ethylsulfonyl-2-[2-(triazol-1-yl)ethoxy]phenyl]-5-phenyl-1,3-oxazol-2-amine.

Molecular Properties

Compound NameN-[5-ethylsulfonyl-2-[2-(triazol-1-yl)ethoxy]phenyl]-5-phenyl-1,3-oxazol-2-amine
PubChem CID10048827
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC NameN-[5-ethylsulfonyl-2-[2-(triazol-1-yl)ethoxy]phenyl]-5-phenyl-1,3-oxazol-2-amine
SMILESCCS(=O)(=O)c1ccc(OCCn2ccnn2)c(Nc2ncc(-c3ccccc3)o2)c1
InChIInChI=1S/C21H21N5O4S/c1-2-31(27,28)17-8-9-19(29-13-12-26-11-10-23-25-26)18(14-17)24-21-22-15-20(30-21)16-6-4-3-5-7-16/h3-11,14-15H,2,12-13H2,1H3,(H,22,24)
InChIKeyMQOWMHDYMDSXQS-UHFFFAOYSA-N
XLogP3.55
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-ethylsulfonyl-2-[2-(triazol-1-yl)ethoxy]phenyl]-5-phenyl-1,3-oxazol-2-amine?
The IUPAC name of N-[5-ethylsulfonyl-2-[2-(triazol-1-yl)ethoxy]phenyl]-5-phenyl-1,3-oxazol-2-amine (CID 10048827) is N-[5-ethylsulfonyl-2-[2-(triazol-1-yl)ethoxy]phenyl]-5-phenyl-1,3-oxazol-2-amine.
What is the SMILES notation for N-[5-ethylsulfonyl-2-[2-(triazol-1-yl)ethoxy]phenyl]-5-phenyl-1,3-oxazol-2-amine?
The canonical SMILES for N-[5-ethylsulfonyl-2-[2-(triazol-1-yl)ethoxy]phenyl]-5-phenyl-1,3-oxazol-2-amine is CCS(=O)(=O)c1ccc(OCCn2ccnn2)c(Nc2ncc(-c3ccccc3)o2)c1.
What is the InChIKey of N-[5-ethylsulfonyl-2-[2-(triazol-1-yl)ethoxy]phenyl]-5-phenyl-1,3-oxazol-2-amine?
The InChIKey is MQOWMHDYMDSXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-2-31(27,28)17-8-9-19(29-13-12-26-11-10-23-25-26)18(14-17)24-21-22-15-20(30-21)16-6-4-3-5-7-16/h3-11,14-15H,2,12-13H2,1H3,(H,22,24).
What are the key properties of N-[5-ethylsulfonyl-2-[2-(triazol-1-yl)ethoxy]phenyl]-5-phenyl-1,3-oxazol-2-amine?
N-[5-ethylsulfonyl-2-[2-(triazol-1-yl)ethoxy]phenyl]-5-phenyl-1,3-oxazol-2-amine has a molecular weight of 439.50 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethylsulfonyl-2-[2-(triazol-1-yl)ethoxy]phenyl]-5-phenyl-1,3-oxazol-2-amine is sourced from PubChem (CID 10048827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).