2-(1,2-benzoxazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone

C22H23N3O4S — CID 26313079

IUPAC2-(1,2-benzoxazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C22H23N3O4S/c26-22(15-20-19-6-1-2-7-21(19)29-23-20)24-10-12-25(13-11-24)30(27,28)18-9-8-16-4-3-5-17(16)14-18/h1-2,6-9,14H,3-5,10-13,15H2
InChIKeyANURQQJSYGUNJV-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.39
Rot. Bonds4

About 2-(1,2-benzoxazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone (PubChem CID 26313079) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
PubChem CID26313079
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C22H23N3O4S/c26-22(15-20-19-6-1-2-7-21(19)29-23-20)24-10-12-25(13-11-24)30(27,28)18-9-8-16-4-3-5-17(16)14-18/h1-2,6-9,14H,3-5,10-13,15H2
InChIKeyANURQQJSYGUNJV-UHFFFAOYSA-N
XLogP2.39
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9326726
2-(1,2-benzoxazol-3-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 9151385
2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 38076700
3-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119270347
2-(1,2-benzoxazol-3-yl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
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CID 119687790
3-(1H-indol-3-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 17424227
4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850189
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365789
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
2-(1,2-benzoxazol-3-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 46612809

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone (CID 26313079) is 2-(1,2-benzoxazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone is O=C(Cc1noc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone?
The InChIKey is ANURQQJSYGUNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c26-22(15-20-19-6-1-2-7-21(19)29-23-20)24-10-12-25(13-11-24)30(27,28)18-9-8-16-4-3-5-17(16)14-18/h1-2,6-9,14H,3-5,10-13,15H2.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone has a molecular weight of 425.51 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 26313079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).