2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone

C24H31N3O5S — CID 30623286

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)n1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H31N3O5S/c1-17-11-21(18(2)27(17)20-5-10-33(29,30)15-20)22(28)14-26-8-6-25(7-9-26)13-19-3-4-23-24(12-19)32-16-31-23/h3-4,11-12,20H,5-10,13-16H2,1-2H3/t20-/m0/s1
InChIKeyAIPZNSIZMSAOJT-FQEVSTJZSA-N
MW473.60 g/mol
LogP2.19
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 30623286) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID30623286
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)n1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H31N3O5S/c1-17-11-21(18(2)27(17)20-5-10-33(29,30)15-20)22(28)14-26-8-6-25(7-9-26)13-19-3-4-23-24(12-19)32-16-31-23/h3-4,11-12,20H,5-10,13-16H2,1-2H3/t20-/m0/s1
InChIKeyAIPZNSIZMSAOJT-FQEVSTJZSA-N
XLogP2.19
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone with MolForge

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Related Compounds

1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 9444169
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 9444167
2-[4-(2-chlorophenyl)piperazin-1-yl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 26569413
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone
CID 8559294
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 18093885
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 26551442
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 8559210
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8595212
2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 45352547
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 30633266
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
CID 30624862
2-[4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 78829249

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 30623286) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)n1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is AIPZNSIZMSAOJT-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-17-11-21(18(2)27(17)20-5-10-33(29,30)15-20)22(28)14-26-8-6-25(7-9-26)13-19-3-4-23-24(12-19)32-16-31-23/h3-4,11-12,20H,5-10,13-16H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 473.60 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 30623286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).