3-[4-[[5-(4-ethoxyphenyl)tetrazol-2-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide

C18H26N6O3S — CID 42954813

IUPAC3-[4-[[5-(4-ethoxyphenyl)tetrazol-2-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESCCOc1ccc(-c2nnn(CN3CCN(C4CCS(=O)(=O)C4)CC3)n2)cc1
InChIInChI=1S/C18H26N6O3S/c1-2-27-17-5-3-15(4-6-17)18-19-21-24(20-18)14-22-8-10-23(11-9-22)16-7-12-28(25,26)13-16/h3-6,16H,2,7-14H2,1H3
InChIKeySSMSVSHXSRNOHC-UHFFFAOYSA-N
MW406.51 g/mol
LogP0.50
Rot. Bonds6

About 3-[4-[[5-(4-ethoxyphenyl)tetrazol-2-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide

3-[4-[[5-(4-ethoxyphenyl)tetrazol-2-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 42954813) has the molecular formula C18H26N6O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-[4-[[5-(4-ethoxyphenyl)tetrazol-2-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-[[5-(4-ethoxyphenyl)tetrazol-2-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID42954813
Molecular FormulaC18H26N6O3S
Molecular Weight406.51 g/mol
Exact Mass406.18
IUPAC Name3-[4-[[5-(4-ethoxyphenyl)tetrazol-2-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESCCOc1ccc(-c2nnn(CN3CCN(C4CCS(=O)(=O)C4)CC3)n2)cc1
InChIInChI=1S/C18H26N6O3S/c1-2-27-17-5-3-15(4-6-17)18-19-21-24(20-18)14-22-8-10-23(11-9-22)16-7-12-28(25,26)13-16/h3-6,16H,2,7-14H2,1H3
InChIKeySSMSVSHXSRNOHC-UHFFFAOYSA-N
XLogP0.50
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[4-[[5-(4-ethoxyphenyl)tetrazol-2-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide 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 3-[4-[[5-(4-ethoxyphenyl)tetrazol-2-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-[[5-(4-ethoxyphenyl)tetrazol-2-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide (CID 42954813) is 3-[4-[[5-(4-ethoxyphenyl)tetrazol-2-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-[[5-(4-ethoxyphenyl)tetrazol-2-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-[[5-(4-ethoxyphenyl)tetrazol-2-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide is CCOc1ccc(-c2nnn(CN3CCN(C4CCS(=O)(=O)C4)CC3)n2)cc1.
What is the InChIKey of 3-[4-[[5-(4-ethoxyphenyl)tetrazol-2-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is SSMSVSHXSRNOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3S/c1-2-27-17-5-3-15(4-6-17)18-19-21-24(20-18)14-22-8-10-23(11-9-22)16-7-12-28(25,26)13-16/h3-6,16H,2,7-14H2,1H3.
What are the key properties of 3-[4-[[5-(4-ethoxyphenyl)tetrazol-2-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide?
3-[4-[[5-(4-ethoxyphenyl)tetrazol-2-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 406.51 g/mol, XLogP of 0.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(4-ethoxyphenyl)tetrazol-2-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 42954813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).