2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5,6-difluoro-1,3-benzoxazole

C18H19F2N5OS — CID 166471764

IUPAC2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5,6-difluoro-1,3-benzoxazole
SMILESCCSc1ncc(CN2CCN(c3nc4cc(F)c(F)cc4o3)CC2)cn1
InChIInChI=1S/C18H19F2N5OS/c1-2-27-17-21-9-12(10-22-17)11-24-3-5-25(6-4-24)18-23-15-7-13(19)14(20)8-16(15)26-18/h7-10H,2-6,11H2,1H3
InChIKeyZIVNOZJWONBQCU-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.33
Rot. Bonds5

About 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5,6-difluoro-1,3-benzoxazole

2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5,6-difluoro-1,3-benzoxazole (PubChem CID 166471764) has the molecular formula C18H19F2N5OS and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5,6-difluoro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5,6-difluoro-1,3-benzoxazole
PubChem CID166471764
Molecular FormulaC18H19F2N5OS
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5,6-difluoro-1,3-benzoxazole
SMILESCCSc1ncc(CN2CCN(c3nc4cc(F)c(F)cc4o3)CC2)cn1
InChIInChI=1S/C18H19F2N5OS/c1-2-27-17-21-9-12(10-22-17)11-24-3-5-25(6-4-24)18-23-15-7-13(19)14(20)8-16(15)26-18/h7-10H,2-6,11H2,1H3
InChIKeyZIVNOZJWONBQCU-UHFFFAOYSA-N
XLogP3.33
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole-6-carbonitrile
CID 166471739
1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
CID 77098242
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone
CID 166471741
2-[4-[(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-1,3-benzoxazole
CID 122143987
2-[4-(1H-indazol-6-ylmethyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole
CID 127720538
2-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-1,3-benzoxazole
CID 163352202
2-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyrimidine
CID 74240292
5-methoxy-2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3-benzoxazole
CID 154762657
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-5-amine
CID 155516154
2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine
CID 99929176
2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-1,3-benzoxazole
CID 126770624
5-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-benzoxazole
CID 171335686

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5,6-difluoro-1,3-benzoxazole?
The IUPAC name of 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5,6-difluoro-1,3-benzoxazole (CID 166471764) is 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5,6-difluoro-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5,6-difluoro-1,3-benzoxazole?
The canonical SMILES for 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5,6-difluoro-1,3-benzoxazole is CCSc1ncc(CN2CCN(c3nc4cc(F)c(F)cc4o3)CC2)cn1.
What is the InChIKey of 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5,6-difluoro-1,3-benzoxazole?
The InChIKey is ZIVNOZJWONBQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5OS/c1-2-27-17-21-9-12(10-22-17)11-24-3-5-25(6-4-24)18-23-15-7-13(19)14(20)8-16(15)26-18/h7-10H,2-6,11H2,1H3.
What are the key properties of 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5,6-difluoro-1,3-benzoxazole?
2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5,6-difluoro-1,3-benzoxazole has a molecular weight of 391.45 g/mol, XLogP of 3.33, 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]-5,6-difluoro-1,3-benzoxazole is sourced from PubChem (CID 166471764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).