2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone

C19H23N6OS2+ — CID 8684500

IUPAC2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)N2CC[NH+](Cc3cccs3)CC2)cc1
InChIInChI=1S/C19H22N6OS2/c1-15-4-6-16(7-5-15)25-19(20-21-22-25)28-14-18(26)24-10-8-23(9-11-24)13-17-3-2-12-27-17/h2-7,12H,8-11,13-14H2,1H3/p+1
InChIKeyJAWIWWDGCAKMEV-UHFFFAOYSA-O
MW415.57 g/mol
LogP1.05
Rot. Bonds6

About 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone

2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone (PubChem CID 8684500) has the molecular formula C19H23N6OS2+ and a molecular weight of 415.57 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
PubChem CID8684500
Molecular FormulaC19H23N6OS2+
Molecular Weight415.57 g/mol
Exact Mass415.14
IUPAC Name2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)N2CC[NH+](Cc3cccs3)CC2)cc1
InChIInChI=1S/C19H22N6OS2/c1-15-4-6-16(7-5-15)25-19(20-21-22-25)28-14-18(26)24-10-8-23(9-11-24)13-17-3-2-12-27-17/h2-7,12H,8-11,13-14H2,1H3/p+1
InChIKeyJAWIWWDGCAKMEV-UHFFFAOYSA-O
XLogP1.05
TPSA68.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone with MolForge

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Related Compounds

2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 2615751
1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2616037
methyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 9407681
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 8684591
2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 7131789
1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 3996030
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 817369
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7474216
2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 7561500
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 31030499
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 52558632
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 4812098

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone (CID 8684500) is 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone is Cc1ccc(-n2nnnc2SCC(=O)N2CC[NH+](Cc3cccs3)CC2)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The InChIKey is JAWIWWDGCAKMEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N6OS2/c1-15-4-6-16(7-5-15)25-19(20-21-22-25)28-14-18(26)24-10-8-23(9-11-24)13-17-3-2-12-27-17/h2-7,12H,8-11,13-14H2,1H3/p+1.
What are the key properties of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone?
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone has a molecular weight of 415.57 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 8684500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).