2-(1,2-benzoxazol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone

C17H17N3O4S2 — CID 9326726

IUPAC2-(1,2-benzoxazol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H17N3O4S2/c21-16(12-14-13-4-1-2-5-15(13)24-18-14)19-7-9-20(10-8-19)26(22,23)17-6-3-11-25-17/h1-6,11H,7-10,12H2
InChIKeyPCMGMTGITUVOQF-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.96
Rot. Bonds4

About 2-(1,2-benzoxazol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone

2-(1,2-benzoxazol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 9326726) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID9326726
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H17N3O4S2/c21-16(12-14-13-4-1-2-5-15(13)24-18-14)19-7-9-20(10-8-19)26(22,23)17-6-3-11-25-17/h1-6,11H,7-10,12H2
InChIKeyPCMGMTGITUVOQF-UHFFFAOYSA-N
XLogP1.96
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 38076700
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-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
CID 26313079
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-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000
2-(1,2-benzoxazol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 9210016
2-(1,2-benzoxazol-3-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 46612809
2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone
CID 56813264
ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate
CID 5163496
2-(4-bromophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 26868722
1-[4-(benzenesulfonyl)piperidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
CID 71808758

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone (CID 9326726) is 2-(1,2-benzoxazol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone is O=C(Cc1noc2ccccc12)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is PCMGMTGITUVOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c21-16(12-14-13-4-1-2-5-15(13)24-18-14)19-7-9-20(10-8-19)26(22,23)17-6-3-11-25-17/h1-6,11H,7-10,12H2.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
2-(1,2-benzoxazol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 391.47 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 9326726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).