1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione

C21H26N2O5S3 — CID 43073096

IUPAC1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione
SMILESCc1ccc(C(=O)CCC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)s1
InChIInChI=1S/C21H26N2O5S3/c1-15-3-8-19(29-15)18(25)7-5-17(24)6-9-20(26)22-11-13-23(14-12-22)31(27,28)21-10-4-16(2)30-21/h3-4,8,10H,5-7,9,11-14H2,1-2H3
InChIKeyWXYMJRXFRARNNM-UHFFFAOYSA-N
MW482.65 g/mol
LogP3.27
Rot. Bonds9

About 1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione

1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione (PubChem CID 43073096) has the molecular formula C21H26N2O5S3 and a molecular weight of 482.65 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione
PubChem CID43073096
Molecular FormulaC21H26N2O5S3
Molecular Weight482.65 g/mol
Exact Mass482.10
IUPAC Name1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione
SMILESCc1ccc(C(=O)CCC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)s1
InChIInChI=1S/C21H26N2O5S3/c1-15-3-8-19(29-15)18(25)7-5-17(24)6-9-20(26)22-11-13-23(14-12-22)31(27,28)21-10-4-16(2)30-21/h3-4,8,10H,5-7,9,11-14H2,1-2H3
InChIKeyWXYMJRXFRARNNM-UHFFFAOYSA-N
XLogP3.27
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 43072294
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 55631701
1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 55601572
1-[4-(furan-3-carbonyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 32532204
2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 46566261
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 46438388
1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 26390006
1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 33176973
1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 47048144
N-tert-butyl-4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carboxamide
CID 110811127
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 55906191
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 26978756

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione?
The IUPAC name of 1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione (CID 43073096) is 1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione?
The canonical SMILES for 1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione is Cc1ccc(C(=O)CCC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione?
The InChIKey is WXYMJRXFRARNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S3/c1-15-3-8-19(29-15)18(25)7-5-17(24)6-9-20(26)22-11-13-23(14-12-22)31(27,28)21-10-4-16(2)30-21/h3-4,8,10H,5-7,9,11-14H2,1-2H3.
What are the key properties of 1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione?
1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione has a molecular weight of 482.65 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione is sourced from PubChem (CID 43073096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).