1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone

C19H26N6O3S — CID 9267578

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
SMILESCC(C)n1nnnc1SCC(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H26N6O3S/c1-14(2)25-19(20-21-22-25)29-13-18(26)24-7-5-23(6-8-24)12-15-3-4-16-17(11-15)28-10-9-27-16/h3-4,11,14H,5-10,12-13H2,1-2H3
InChIKeyJSSPPLVWZUFZQC-UHFFFAOYSA-N
MW418.52 g/mol
LogP1.46
Rot. Bonds6

About 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone (PubChem CID 9267578) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
PubChem CID9267578
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
SMILESCC(C)n1nnnc1SCC(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H26N6O3S/c1-14(2)25-19(20-21-22-25)29-13-18(26)24-7-5-23(6-8-24)12-15-3-4-16-17(11-15)28-10-9-27-16/h3-4,11,14H,5-10,12-13H2,1-2H3
InChIKeyJSSPPLVWZUFZQC-UHFFFAOYSA-N
XLogP1.46
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9319611
2-(1-propan-2-yltetrazol-5-yl)sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38222371
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
CID 16597358
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone
CID 8786919
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 18099155
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933
3-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
CID 37321212
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 24572357
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 31338497
1-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 17496921
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 110854151

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone (CID 9267578) is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone is CC(C)n1nnnc1SCC(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
The InChIKey is JSSPPLVWZUFZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-14(2)25-19(20-21-22-25)29-13-18(26)24-7-5-23(6-8-24)12-15-3-4-16-17(11-15)28-10-9-27-16/h3-4,11,14H,5-10,12-13H2,1-2H3.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone has a molecular weight of 418.52 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 9267578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).