2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

C20H22N6O5S — CID 1175640

IUPAC2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC
InChIInChI=1S/C20H22N6O5S/c1-29-15-6-5-14(12-17(15)30-2)26-20(21-22-23-26)32-13-18(27)24-7-9-25(10-8-24)19(28)16-4-3-11-31-16/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyOXWILHSOVAYHQV-UHFFFAOYSA-N
MW458.50 g/mol
LogP1.35
Rot. Bonds7

About 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 1175640) has the molecular formula C20H22N6O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID1175640
Molecular FormulaC20H22N6O5S
Molecular Weight458.50 g/mol
Exact Mass458.14
IUPAC Name2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC
InChIInChI=1S/C20H22N6O5S/c1-29-15-6-5-14(12-17(15)30-2)26-20(21-22-23-26)32-13-18(27)24-7-9-25(10-8-24)19(28)16-4-3-11-31-16/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyOXWILHSOVAYHQV-UHFFFAOYSA-N
XLogP1.35
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]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 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 1175640) is 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is COc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is OXWILHSOVAYHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O5S/c1-29-15-6-5-14(12-17(15)30-2)26-20(21-22-23-26)32-13-18(27)24-7-9-25(10-8-24)19(28)16-4-3-11-31-16/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 458.50 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 1175640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).