2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone

C24H25N3O5S2 — CID 55648174

IUPAC2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1csc(Cc2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C24H25N3O5S2/c28-24(15-19-17-33-23(25-19)14-18-4-2-1-3-5-18)26-8-10-27(11-9-26)34(29,30)20-6-7-21-22(16-20)32-13-12-31-21/h1-7,16-17H,8-15H2
InChIKeyDWDMCKKIAJANPJ-UHFFFAOYSA-N
MW499.61 g/mol
LogP2.58
Rot. Bonds6

About 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone

2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone (PubChem CID 55648174) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
PubChem CID55648174
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC Name2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1csc(Cc2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C24H25N3O5S2/c28-24(15-19-17-33-23(25-19)14-18-4-2-1-3-5-18)26-8-10-27(11-9-26)34(29,30)20-6-7-21-22(16-20)32-13-12-31-21/h1-7,16-17H,8-15H2
InChIKeyDWDMCKKIAJANPJ-UHFFFAOYSA-N
XLogP2.58
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 38699951
2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 55862525
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 55360032
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 16621803
2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone
CID 55669782
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 2674472
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 55854723
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
CID 16614724
phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate
CID 9116146
2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 24569352

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone (CID 55648174) is 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone is O=C(Cc1csc(Cc2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?
The InChIKey is DWDMCKKIAJANPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c28-24(15-19-17-33-23(25-19)14-18-4-2-1-3-5-18)26-8-10-27(11-9-26)34(29,30)20-6-7-21-22(16-20)32-13-12-31-21/h1-7,16-17H,8-15H2.
What are the key properties of 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?
2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone has a molecular weight of 499.61 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55648174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).