5-[2-[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]arsanyl-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine

C20H18AsF3N4OS — CID 173153924

IUPAC5-[2-[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]arsanyl-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine
SMILESNc1noc2ccc(-c3cnc([AsH]CC(N)Cc4ccc(C(F)(F)F)cc4)s3)cc12
InChIInChI=1S/C20H18AsF3N4OS/c22-20(23,24)13-4-1-11(2-5-13)7-14(25)9-21-19-27-10-17(30-19)12-3-6-16-15(8-12)18(26)28-29-16/h1-6,8,10,14,21H,7,9,25H2,(H2,26,28)
InChIKeySKJAIYWKFLSVFZ-UHFFFAOYSA-N
MW494.37 g/mol
LogP3.60
Rot. Bonds6

About 5-[2-[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]arsanyl-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine

5-[2-[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]arsanyl-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine (PubChem CID 173153924) has the molecular formula C20H18AsF3N4OS and a molecular weight of 494.37 g/mol. Its IUPAC name is 5-[2-[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]arsanyl-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name5-[2-[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]arsanyl-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine
PubChem CID173153924
Molecular FormulaC20H18AsF3N4OS
Molecular Weight494.37 g/mol
Exact Mass494.04
IUPAC Name5-[2-[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]arsanyl-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine
SMILESNc1noc2ccc(-c3cnc([AsH]CC(N)Cc4ccc(C(F)(F)F)cc4)s3)cc12
InChIInChI=1S/C20H18AsF3N4OS/c22-20(23,24)13-4-1-11(2-5-13)7-14(25)9-21-19-27-10-17(30-19)12-3-6-16-15(8-12)18(26)28-29-16/h1-6,8,10,14,21H,7,9,25H2,(H2,26,28)
InChIKeySKJAIYWKFLSVFZ-UHFFFAOYSA-N
XLogP3.60
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]arsanyl-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine?
The IUPAC name of 5-[2-[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]arsanyl-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine (CID 173153924) is 5-[2-[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]arsanyl-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 5-[2-[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]arsanyl-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 5-[2-[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]arsanyl-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine is Nc1noc2ccc(-c3cnc([AsH]CC(N)Cc4ccc(C(F)(F)F)cc4)s3)cc12.
What is the InChIKey of 5-[2-[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]arsanyl-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine?
The InChIKey is SKJAIYWKFLSVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18AsF3N4OS/c22-20(23,24)13-4-1-11(2-5-13)7-14(25)9-21-19-27-10-17(30-19)12-3-6-16-15(8-12)18(26)28-29-16/h1-6,8,10,14,21H,7,9,25H2,(H2,26,28).
What are the key properties of 5-[2-[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]arsanyl-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine?
5-[2-[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]arsanyl-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine has a molecular weight of 494.37 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]arsanyl-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 173153924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).