2-benzylsulfanyl-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone

C21H22F2N6OS — CID 30858261

IUPAC2-benzylsulfanyl-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H22F2N6OS/c22-18-7-6-17(12-19(18)23)29-20(24-25-26-29)13-27-8-10-28(11-9-27)21(30)15-31-14-16-4-2-1-3-5-16/h1-7,12H,8-11,13-15H2
InChIKeyGXECKQFOHCYJAP-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.52
Rot. Bonds7

About 2-benzylsulfanyl-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone

2-benzylsulfanyl-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 30858261) has the molecular formula C21H22F2N6OS and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
PubChem CID30858261
Molecular FormulaC21H22F2N6OS
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name2-benzylsulfanyl-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H22F2N6OS/c22-18-7-6-17(12-19(18)23)29-20(24-25-26-29)13-27-8-10-28(11-9-27)21(30)15-31-14-16-4-2-1-3-5-16/h1-7,12H,8-11,13-15H2
InChIKeyGXECKQFOHCYJAP-UHFFFAOYSA-N
XLogP2.52
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone (CID 30858261) is 2-benzylsulfanyl-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone is O=C(CSCc1ccccc1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is GXECKQFOHCYJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6OS/c22-18-7-6-17(12-19(18)23)29-20(24-25-26-29)13-27-8-10-28(11-9-27)21(30)15-31-14-16-4-2-1-3-5-16/h1-7,12H,8-11,13-15H2.
What are the key properties of 2-benzylsulfanyl-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone?
2-benzylsulfanyl-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 444.51 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 30858261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).