2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C25H25N5O3S — CID 121106999

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)CSc4nc5ccccc5o4)CC3)ncn2)cc1
InChIInChI=1S/C25H25N5O3S/c1-2-32-19-9-7-18(8-10-19)21-15-23(27-17-26-21)29-11-13-30(14-12-29)24(31)16-34-25-28-20-5-3-4-6-22(20)33-25/h3-10,15,17H,2,11-14,16H2,1H3
InChIKeyUEFKGSLOUOONHK-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.12
Rot. Bonds7

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 121106999) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID121106999
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)CSc4nc5ccccc5o4)CC3)ncn2)cc1
InChIInChI=1S/C25H25N5O3S/c1-2-32-19-9-7-18(8-10-19)21-15-23(27-17-26-21)29-11-13-30(14-12-29)24(31)16-34-25-28-20-5-3-4-6-22(20)33-25/h3-10,15,17H,2,11-14,16H2,1H3
InChIKeyUEFKGSLOUOONHK-UHFFFAOYSA-N
XLogP4.12
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-ethoxyphenoxy)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106901
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 25495575
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 121106826
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 121106819
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 121106918
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 121106890
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 121106959
[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 121106852
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 121106979
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1094264
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one
CID 121106877
cyclopropyl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106815

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 121106999) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is CCOc1ccc(-c2cc(N3CCN(C(=O)CSc4nc5ccccc5o4)CC3)ncn2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is UEFKGSLOUOONHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-2-32-19-9-7-18(8-10-19)21-15-23(27-17-26-21)29-11-13-30(14-12-29)24(31)16-34-25-28-20-5-3-4-6-22(20)33-25/h3-10,15,17H,2,11-14,16H2,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 475.57 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 121106999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).