1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one

C22H26N6OS — CID 24523159

IUPAC1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
SMILESCC(Sc1nnnn1Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H26N6OS/c1-18(30-22-23-24-25-28(22)17-20-10-6-3-7-11-20)21(29)27-14-12-26(13-15-27)16-19-8-4-2-5-9-19/h2-11,18H,12-17H2,1H3
InChIKeyZISSIEVSICNLAH-UHFFFAOYSA-N
MW422.56 g/mol
LogP2.55
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one

1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one (PubChem CID 24523159) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
PubChem CID24523159
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
SMILESCC(Sc1nnnn1Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H26N6OS/c1-18(30-22-23-24-25-28(22)17-20-10-6-3-7-11-20)21(29)27-14-12-26(13-15-27)16-19-8-4-2-5-9-19/h2-11,18H,12-17H2,1H3
InChIKeyZISSIEVSICNLAH-UHFFFAOYSA-N
XLogP2.55
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 42894798
(2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895495
(2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7762419
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29324302
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29324299
1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
CID 46640819
(2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 29247392
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 24647637
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 24520234
(2R)-2-(1-phenyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7465434
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
1-(4-benzylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
CID 4561887

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one (CID 24523159) is 1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one is CC(Sc1nnnn1Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one?
The InChIKey is ZISSIEVSICNLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-18(30-22-23-24-25-28(22)17-20-10-6-3-7-11-20)21(29)27-14-12-26(13-15-27)16-19-8-4-2-5-9-19/h2-11,18H,12-17H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one?
1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one has a molecular weight of 422.56 g/mol, XLogP of 2.55, 7 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-benzyltetrazol-5-yl)sulfanylpropan-1-one is sourced from PubChem (CID 24523159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).