[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone

C18H23N2O4S+ — CID 8530107

IUPAC[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CC[NH+]([C@@H]3CCS(=O)(=O)C3)CC2)oc2ccccc12
InChIInChI=1S/C18H22N2O4S/c1-13-15-4-2-3-5-16(15)24-17(13)18(21)20-9-7-19(8-10-20)14-6-11-25(22,23)12-14/h2-5,14H,6-12H2,1H3/p+1/t14-/m1/s1
InChIKeyWUKZILWTGCAIJJ-CQSZACIVSA-O
MW363.46 g/mol
LogP0.27
Rot. Bonds2

About [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone

[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 8530107) has the molecular formula C18H23N2O4S+ and a molecular weight of 363.46 g/mol. Its IUPAC name is [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
PubChem CID8530107
Molecular FormulaC18H23N2O4S+
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CC[NH+]([C@@H]3CCS(=O)(=O)C3)CC2)oc2ccccc12
InChIInChI=1S/C18H22N2O4S/c1-13-15-4-2-3-5-16(15)24-17(13)18(21)20-9-7-19(8-10-20)14-6-11-25(22,23)12-14/h2-5,14H,6-12H2,1H3/p+1/t14-/m1/s1
InChIKeyWUKZILWTGCAIJJ-CQSZACIVSA-O
XLogP0.27
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone
CID 8530168
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(5-ethoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 8530102
(E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one
CID 8530294
1-[4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]ethanone
CID 24686604
(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone
CID 8530041
(3-methyl-1-benzofuran-2-yl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 888224
[1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 47067179
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 9297424
(3-methyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 16676076
(2-chlorophenyl)-[4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]methanone
CID 17482867
(4-amino-3,3-dimethylpiperidin-1-yl)-(3-methyl-1-benzofuran-2-yl)methanone
CID 120817018

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone (CID 8530107) is [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2CC[NH+]([C@@H]3CCS(=O)(=O)C3)CC2)oc2ccccc12.
What is the InChIKey of [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is WUKZILWTGCAIJJ-CQSZACIVSA-O. The full InChI is InChI=1S/C18H22N2O4S/c1-13-15-4-2-3-5-16(15)24-17(13)18(21)20-9-7-19(8-10-20)14-6-11-25(22,23)12-14/h2-5,14H,6-12H2,1H3/p+1/t14-/m1/s1.
What are the key properties of [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 363.46 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 8530107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).