2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone

C19H26N6O5S2 — CID 24572357

IUPAC2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
SMILESCC(C)(C)n1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H26N6O5S2/c1-19(2,3)25-18(20-21-22-25)31-13-17(26)23-6-8-24(9-7-23)32(27,28)14-4-5-15-16(12-14)30-11-10-29-15/h4-5,12H,6-11,13H2,1-3H3
InChIKeyKCQCLOVWMVFTCV-UHFFFAOYSA-N
MW482.59 g/mol
LogP0.82
Rot. Bonds5

About 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone

2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone (PubChem CID 24572357) has the molecular formula C19H26N6O5S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
PubChem CID24572357
Molecular FormulaC19H26N6O5S2
Molecular Weight482.59 g/mol
Exact Mass482.14
IUPAC Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
SMILESCC(C)(C)n1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H26N6O5S2/c1-19(2,3)25-18(20-21-22-25)31-13-17(26)23-6-8-24(9-7-23)32(27,28)14-4-5-15-16(12-14)30-11-10-29-15/h4-5,12H,6-11,13H2,1-3H3
InChIKeyKCQCLOVWMVFTCV-UHFFFAOYSA-N
XLogP0.82
TPSA119.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 24572169
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 24571842
2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119311225
2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 42965374
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 26752413
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 110817153
3-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 9496635
1-(4-benzylpiperazin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylethanone
CID 9379248
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 9267578

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone (CID 24572357) is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone is CC(C)(C)n1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?
The InChIKey is KCQCLOVWMVFTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O5S2/c1-19(2,3)25-18(20-21-22-25)31-13-17(26)23-6-8-24(9-7-23)32(27,28)14-4-5-15-16(12-14)30-11-10-29-15/h4-5,12H,6-11,13H2,1-3H3.
What are the key properties of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone has a molecular weight of 482.59 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24572357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).