2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C22H24N6O4S — CID 655703

IUPAC2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3nnnn3-c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C22H24N6O4S/c1-30-18-5-2-16(3-6-18)26-8-10-27(11-9-26)21(29)15-33-22-23-24-25-28(22)17-4-7-19-20(14-17)32-13-12-31-19/h2-7,14H,8-13,15H2,1H3
InChIKeyQTCHMYUMIDFOFV-UHFFFAOYSA-N
MW468.54 g/mol
LogP1.88
Rot. Bonds6

About 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 655703) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID655703
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3nnnn3-c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C22H24N6O4S/c1-30-18-5-2-16(3-6-18)26-8-10-27(11-9-26)21(29)15-33-22-23-24-25-28(22)17-4-7-19-20(14-17)32-13-12-31-19/h2-7,14H,8-13,15H2,1H3
InChIKeyQTCHMYUMIDFOFV-UHFFFAOYSA-N
XLogP1.88
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 655703) is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CSc3nnnn3-c3ccc4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is QTCHMYUMIDFOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-30-18-5-2-16(3-6-18)26-8-10-27(11-9-26)21(29)15-33-22-23-24-25-28(22)17-4-7-19-20(14-17)32-13-12-31-19/h2-7,14H,8-13,15H2,1H3.
What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 468.54 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 655703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).