2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone

C20H22N6OS — CID 1332881

IUPAC2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nnnn1Cc1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H22N6OS/c27-19(25-13-11-24(12-14-25)18-9-5-2-6-10-18)16-28-20-21-22-23-26(20)15-17-7-3-1-4-8-17/h1-10H,11-16H2
InChIKeyFJNWPGOCCNOSDO-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.16
Rot. Bonds6

About 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone

2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 1332881) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID1332881
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nnnn1Cc1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H22N6OS/c27-19(25-13-11-24(12-14-25)18-9-5-2-6-10-18)16-28-20-21-22-23-26(20)15-17-7-3-1-4-8-17/h1-10H,11-16H2
InChIKeyFJNWPGOCCNOSDO-UHFFFAOYSA-N
XLogP2.16
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (CID 1332881) is 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSc1nnnn1Cc1ccccc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is FJNWPGOCCNOSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c27-19(25-13-11-24(12-14-25)18-9-5-2-6-10-18)16-28-20-21-22-23-26(20)15-17-7-3-1-4-8-17/h1-10H,11-16H2.
What are the key properties of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 394.50 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 1332881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).