1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone

C18H28N2O3S — CID 9444167

IUPAC1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
SMILESCc1cc(C(=O)CN2CCC(C)CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H28N2O3S/c1-13-4-7-19(8-5-13)11-18(21)17-10-14(2)20(15(17)3)16-6-9-24(22,23)12-16/h10,13,16H,4-9,11-12H2,1-3H3/t16-/m1/s1
InChIKeyVUGKGWPSJRYIML-MRXNPFEDSA-N
MW352.50 g/mol
LogP2.38
Rot. Bonds4

About 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone

1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone (PubChem CID 9444167) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
PubChem CID9444167
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
SMILESCc1cc(C(=O)CN2CCC(C)CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H28N2O3S/c1-13-4-7-19(8-5-13)11-18(21)17-10-14(2)20(15(17)3)16-6-9-24(22,23)12-16/h10,13,16H,4-9,11-12H2,1-3H3/t16-/m1/s1
InChIKeyVUGKGWPSJRYIML-MRXNPFEDSA-N
XLogP2.38
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 18093885
1-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide
CID 78857290
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-(2-chlorophenyl)piperazin-1-yl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 26569413
2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 45352547
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-methylsulfanylethanone
CID 94157805
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-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 30623286
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 71857517
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-hydroxyethylsulfanyl)ethanone
CID 9373097
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 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone (CID 9444167) is 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone is Cc1cc(C(=O)CN2CCC(C)CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is VUGKGWPSJRYIML-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-13-4-7-19(8-5-13)11-18(21)17-10-14(2)20(15(17)3)16-6-9-24(22,23)12-16/h10,13,16H,4-9,11-12H2,1-3H3/t16-/m1/s1.
What are the key properties of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone?
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 352.50 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 9444167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).