2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone

C18H19N3O4S2 — CID 38076700

IUPAC2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3noc4ccccc34)CC2)s1
InChIInChI=1S/C18H19N3O4S2/c1-13-6-7-18(26-13)27(23,24)21-10-8-20(9-11-21)17(22)12-15-14-4-2-3-5-16(14)25-19-15/h2-7H,8-12H2,1H3
InChIKeyBCZCLOHUVOEFET-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.27
Rot. Bonds4

About 2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 38076700) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID38076700
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3noc4ccccc34)CC2)s1
InChIInChI=1S/C18H19N3O4S2/c1-13-6-7-18(26-13)27(23,24)21-10-8-20(9-11-21)17(22)12-15-14-4-2-3-5-16(14)25-19-15/h2-7H,8-12H2,1H3
InChIKeyBCZCLOHUVOEFET-UHFFFAOYSA-N
XLogP2.27
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone with MolForge

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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
1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 33176973
2-(1,2-benzoxazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
CID 26313079
ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate
CID 5163496
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
3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 38076106
2-(1,2-benzoxazol-3-yl)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 33168189
2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone
CID 63397987

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone (CID 38076700) is 2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3noc4ccccc34)CC2)s1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is BCZCLOHUVOEFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-13-6-7-18(26-13)27(23,24)21-10-8-20(9-11-21)17(22)12-15-14-4-2-3-5-16(14)25-19-15/h2-7H,8-12H2,1H3.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 405.50 g/mol, XLogP of 2.27, 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-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 38076700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).