2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C21H22ClFN6O3S — CID 1263508

IUPAC2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(-n2nnnc2SCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(OC)cc1Cl
InChIInChI=1S/C21H22ClFN6O3S/c1-31-18-12-17(19(32-2)11-16(18)22)29-21(24-25-26-29)33-13-20(30)28-9-7-27(8-10-28)15-5-3-14(23)4-6-15/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyPDGROHQOQJXDPU-UHFFFAOYSA-N
MW492.96 g/mol
LogP2.91
Rot. Bonds7

About 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 1263508) has the molecular formula C21H22ClFN6O3S and a molecular weight of 492.96 g/mol. Its IUPAC name is 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID1263508
Molecular FormulaC21H22ClFN6O3S
Molecular Weight492.96 g/mol
Exact Mass492.11
IUPAC Name2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(-n2nnnc2SCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(OC)cc1Cl
InChIInChI=1S/C21H22ClFN6O3S/c1-31-18-12-17(19(32-2)11-16(18)22)29-21(24-25-26-29)33-13-20(30)28-9-7-27(8-10-28)15-5-3-14(23)4-6-15/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyPDGROHQOQJXDPU-UHFFFAOYSA-N
XLogP2.91
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(4-fluorophenyl)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-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 1263508) is 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is COc1cc(-n2nnnc2SCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(OC)cc1Cl.
What is the InChIKey of 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is PDGROHQOQJXDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O3S/c1-31-18-12-17(19(32-2)11-16(18)22)29-21(24-25-26-29)33-13-20(30)28-9-7-27(8-10-28)15-5-3-14(23)4-6-15/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 492.96 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 1263508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).