1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]ethanone

C22H21N3O5S — CID 649904

IUPAC1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]ethanone
SMILESCc1cc2cc3c(cc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1)OCO3
InChIInChI=1S/C22H21N3O5S/c1-14-9-15-10-18-19(30-13-29-18)11-16(15)23-21(14)31-12-20(26)24-4-6-25(7-5-24)22(27)17-3-2-8-28-17/h2-3,8-11H,4-7,12-13H2,1H3
InChIKeyKVEKYRPGCDVALV-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.94
Rot. Bonds4

About 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]ethanone

1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]ethanone (PubChem CID 649904) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]ethanone
PubChem CID649904
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]ethanone
SMILESCc1cc2cc3c(cc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1)OCO3
InChIInChI=1S/C22H21N3O5S/c1-14-9-15-10-18-19(30-13-29-18)11-16(15)23-21(14)31-12-20(26)24-4-6-25(7-5-24)22(27)17-3-2-8-28-17/h2-3,8-11H,4-7,12-13H2,1H3
InChIKeyKVEKYRPGCDVALV-UHFFFAOYSA-N
XLogP2.94
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]ethanone (CID 649904) is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]ethanone is Cc1cc2cc3c(cc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1)OCO3.
What is the InChIKey of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]ethanone?
The InChIKey is KVEKYRPGCDVALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-14-9-15-10-18-19(30-13-29-18)11-16(15)23-21(14)31-12-20(26)24-4-6-25(7-5-24)22(27)17-3-2-8-28-17/h2-3,8-11H,4-7,12-13H2,1H3.
What are the key properties of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]ethanone?
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]ethanone has a molecular weight of 439.49 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]ethanone is sourced from PubChem (CID 649904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).