2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzoxazole

C19H20F3N5OS — CID 166471777

IUPAC2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCCSc1ncc(CN2CCN(c3nc4cc(C(F)(F)F)ccc4o3)CC2)cn1
InChIInChI=1S/C19H20F3N5OS/c1-2-29-17-23-10-13(11-24-17)12-26-5-7-27(8-6-26)18-25-15-9-14(19(20,21)22)3-4-16(15)28-18/h3-4,9-11H,2,5-8,12H2,1H3
InChIKeyFCUNMSCPIFAVKJ-UHFFFAOYSA-N
MW423.46 g/mol
LogP4.07
Rot. Bonds5

About 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzoxazole

2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 166471777) has the molecular formula C19H20F3N5OS and a molecular weight of 423.46 g/mol. Its IUPAC name is 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID166471777
Molecular FormulaC19H20F3N5OS
Molecular Weight423.46 g/mol
Exact Mass423.13
IUPAC Name2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCCSc1ncc(CN2CCN(c3nc4cc(C(F)(F)F)ccc4o3)CC2)cn1
InChIInChI=1S/C19H20F3N5OS/c1-2-29-17-23-10-13(11-24-17)12-26-5-7-27(8-6-26)18-25-15-9-14(19(20,21)22)3-4-16(15)28-18/h3-4,9-11H,2,5-8,12H2,1H3
InChIKeyFCUNMSCPIFAVKJ-UHFFFAOYSA-N
XLogP4.07
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzoxazole (CID 166471777) is 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzoxazole is CCSc1ncc(CN2CCN(c3nc4cc(C(F)(F)F)ccc4o3)CC2)cn1.
What is the InChIKey of 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is FCUNMSCPIFAVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5OS/c1-2-29-17-23-10-13(11-24-17)12-26-5-7-27(8-6-26)18-25-15-9-14(19(20,21)22)3-4-16(15)28-18/h3-4,9-11H,2,5-8,12H2,1H3.
What are the key properties of 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzoxazole?
2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 423.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 166471777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).