2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone

C22H26N6O2S — CID 41461398

IUPAC2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCCOc1ccccc1-n1nnnc1SCC(=O)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C22H26N6O2S/c1-3-30-20-10-5-4-9-19(20)28-22(23-24-25-28)31-16-21(29)27-13-11-26(12-14-27)18-8-6-7-17(2)15-18/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyQCQWCRZPYKUFBL-UHFFFAOYSA-N
MW438.56 g/mol
LogP2.81
Rot. Bonds7

About 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone

2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 41461398) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
PubChem CID41461398
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCCOc1ccccc1-n1nnnc1SCC(=O)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C22H26N6O2S/c1-3-30-20-10-5-4-9-19(20)28-22(23-24-25-28)31-16-21(29)27-13-11-26(12-14-27)18-8-6-7-17(2)15-18/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyQCQWCRZPYKUFBL-UHFFFAOYSA-N
XLogP2.81
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 26575522
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41461417
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 60608065
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 17473571
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41461433
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2503306
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 31023482
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 1452283
ethyl N-[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate
CID 2632750
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 24653082
1-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 39073649
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2525446

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (CID 41461398) is 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is CCOc1ccccc1-n1nnnc1SCC(=O)N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is QCQWCRZPYKUFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-3-30-20-10-5-4-9-19(20)28-22(23-24-25-28)31-16-21(29)27-13-11-26(12-14-27)18-8-6-7-17(2)15-18/h4-10,15H,3,11-14,16H2,1-2H3.
What are the key properties of 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 438.56 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 41461398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).