2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide

C22H16F3N5O3S — CID 71780465

IUPAC2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
SMILESO=C(Cn1c(=O)oc2ccccc21)N(CCn1cccn1)c1nc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C22H16F3N5O3S/c23-22(24,25)14-5-3-8-17-19(14)27-20(34-17)29(12-11-28-10-4-9-26-28)18(31)13-30-15-6-1-2-7-16(15)33-21(30)32/h1-10H,11-13H2
InChIKeyBHRDGXILNGPUMV-UHFFFAOYSA-N
MW487.46 g/mol
LogP4.15
Rot. Bonds6

About 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide

2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 71780465) has the molecular formula C22H16F3N5O3S and a molecular weight of 487.46 g/mol. Its IUPAC name is 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
PubChem CID71780465
Molecular FormulaC22H16F3N5O3S
Molecular Weight487.46 g/mol
Exact Mass487.09
IUPAC Name2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
SMILESO=C(Cn1c(=O)oc2ccccc21)N(CCn1cccn1)c1nc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C22H16F3N5O3S/c23-22(24,25)14-5-3-8-17-19(14)27-20(34-17)29(12-11-28-10-4-9-26-28)18(31)13-30-15-6-1-2-7-16(15)33-21(30)32/h1-10H,11-13H2
InChIKeyBHRDGXILNGPUMV-UHFFFAOYSA-N
XLogP4.15
TPSA86.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide (CID 71780465) is 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide is O=C(Cn1c(=O)oc2ccccc21)N(CCn1cccn1)c1nc2c(C(F)(F)F)cccc2s1.
What is the InChIKey of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is BHRDGXILNGPUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3S/c23-22(24,25)14-5-3-8-17-19(14)27-20(34-17)29(12-11-28-10-4-9-26-28)18(31)13-30-15-6-1-2-7-16(15)33-21(30)32/h1-10H,11-13H2.
What are the key properties of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide?
2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 487.46 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 71780465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).