1-(4-benzylpiperazin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylethanone

C18H26N6OS — CID 9379248

IUPAC1-(4-benzylpiperazin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylethanone
SMILESCC(C)(C)n1nnnc1SCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H26N6OS/c1-18(2,3)24-17(19-20-21-24)26-14-16(25)23-11-9-22(10-12-23)13-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3
InChIKeyWVPIZTWKPMGILN-UHFFFAOYSA-N
MW374.51 g/mol
LogP1.86
Rot. Bonds5

About 1-(4-benzylpiperazin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylethanone

1-(4-benzylpiperazin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylethanone (PubChem CID 9379248) has the molecular formula C18H26N6OS and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylethanone
PubChem CID9379248
Molecular FormulaC18H26N6OS
Molecular Weight374.51 g/mol
Exact Mass374.19
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylethanone
SMILESCC(C)(C)n1nnnc1SCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H26N6OS/c1-18(2,3)24-17(19-20-21-24)26-14-16(25)23-11-9-22(10-12-23)13-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3
InChIKeyWVPIZTWKPMGILN-UHFFFAOYSA-N
XLogP1.86
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone
CID 9379307
2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 17392960
1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16518805
1-(4-benzylpiperazin-1-yl)-2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1197911
1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 16542346
1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 33016901
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 27094625
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 34908513
1-benzyl-4-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]piperazine
CID 1443719
1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
CID 24523159

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylethanone (CID 9379248) is 1-(4-benzylpiperazin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylethanone is CC(C)(C)n1nnnc1SCC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylethanone?
The InChIKey is WVPIZTWKPMGILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6OS/c1-18(2,3)24-17(19-20-21-24)26-14-16(25)23-11-9-22(10-12-23)13-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylethanone?
1-(4-benzylpiperazin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylethanone has a molecular weight of 374.51 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 9379248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).