2-(1,2-benzoxazol-3-yl)-1-[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]ethanone

C21H23N5O3 — CID 66747661

IUPAC2-(1,2-benzoxazol-3-yl)-1-[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCN(c2cc(OC3CCC3)ncn2)CC1
InChIInChI=1S/C21H23N5O3/c27-21(12-17-16-6-1-2-7-18(16)29-24-17)26-10-8-25(9-11-26)19-13-20(23-14-22-19)28-15-4-3-5-15/h1-2,6-7,13-15H,3-5,8-12H2
InChIKeyYSHQAAMVINHFKP-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.44
Rot. Bonds5

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

2-(1,2-benzoxazol-3-yl)-1-[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 66747661) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID66747661
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCN(c2cc(OC3CCC3)ncn2)CC1
InChIInChI=1S/C21H23N5O3/c27-21(12-17-16-6-1-2-7-18(16)29-24-17)26-10-8-25(9-11-26)19-13-20(23-14-22-19)28-15-4-3-5-15/h1-2,6-7,13-15H,3-5,8-12H2
InChIKeyYSHQAAMVINHFKP-UHFFFAOYSA-N
XLogP2.44
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 9210016
4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850189
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
CID 80659996
ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate
CID 5163496
2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone
CID 63397987
2-(1,2-benzoxazol-3-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 46612809
1-[4-(benzenesulfonyl)piperidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
CID 71808758
2-(1,2-benzoxazol-3-yl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224813
6-[1-[2-(1,2-benzoxazol-3-yl)acetyl]azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122248633
2-(1,2-benzoxazol-3-yl)-1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]ethanone
CID 121017833

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]ethanone (CID 66747661) is 2-(1,2-benzoxazol-3-yl)-1-[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]ethanone is O=C(Cc1noc2ccccc12)N1CCN(c2cc(OC3CCC3)ncn2)CC1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is YSHQAAMVINHFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c27-21(12-17-16-6-1-2-7-18(16)29-24-17)26-10-8-25(9-11-26)19-13-20(23-14-22-19)28-15-4-3-5-15/h1-2,6-7,13-15H,3-5,8-12H2.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 393.45 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 66747661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).