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

C18H21ClN2O4S — CID 17420074

IUPAC(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)oc2c(Cl)cccc12
InChIInChI=1S/C18H21ClN2O4S/c1-12-14-3-2-4-15(19)17(14)25-16(12)18(22)21-8-6-20(7-9-21)13-5-10-26(23,24)11-13/h2-4,13H,5-11H2,1H3
InChIKeyIHENQOFSZRPWIW-UHFFFAOYSA-N
MW396.90 g/mol
LogP2.34
Rot. Bonds2

About (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone

(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone (PubChem CID 17420074) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
PubChem CID17420074
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC Name(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)oc2c(Cl)cccc12
InChIInChI=1S/C18H21ClN2O4S/c1-12-14-3-2-4-15(19)17(14)25-16(12)18(22)21-8-6-20(7-9-21)13-5-10-26(23,24)11-13/h2-4,13H,5-11H2,1H3
InChIKeyIHENQOFSZRPWIW-UHFFFAOYSA-N
XLogP2.34
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azetidin-1-yl-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 17439317
(2,3-dichlorophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 134033948
(7-chloro-3-methyl-1-benzofuran-2-yl)-(4-propylpiperazin-1-yl)methanone
CID 9440318
[(3R)-3-aminopyrrolidin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 119410350
[5-(2-chlorophenyl)furan-2-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 8530152
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092
(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2097237
2-[4-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 51185326
(7-chloro-3-methyl-1-benzofuran-2-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539471
(7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 51143726
(7-chloro-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110878437
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(propan-2-yloxymethyl)-1-benzofuran-2-yl]methanone
CID 86906949

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone (CID 17420074) is (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)oc2c(Cl)cccc12.
What is the InChIKey of (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The InChIKey is IHENQOFSZRPWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4S/c1-12-14-3-2-4-15(19)17(14)25-16(12)18(22)21-8-6-20(7-9-21)13-5-10-26(23,24)11-13/h2-4,13H,5-11H2,1H3.
What are the key properties of (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone has a molecular weight of 396.90 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 17420074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).