1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone

C18H24N6O3S2 — CID 30282295

IUPAC1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccccc1-n1nnnc1SCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H24N6O3S2/c1-14-4-2-3-5-16(14)24-18(19-20-21-24)28-12-17(25)23-9-7-22(8-10-23)15-6-11-29(26,27)13-15/h2-5,15H,6-13H2,1H3/t15-/m1/s1
InChIKeyQPOXHEQJLGLFLC-OAHLLOKOSA-N
MW436.56 g/mol
LogP0.39
Rot. Bonds5

About 1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone

1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 30282295) has the molecular formula C18H24N6O3S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID30282295
Molecular FormulaC18H24N6O3S2
Molecular Weight436.56 g/mol
Exact Mass436.14
IUPAC Name1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccccc1-n1nnnc1SCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H24N6O3S2/c1-14-4-2-3-5-16(14)24-18(19-20-21-24)28-12-17(25)23-9-7-22(8-10-23)15-6-11-29(26,27)13-15/h2-5,15H,6-13H2,1H3/t15-/m1/s1
InChIKeyQPOXHEQJLGLFLC-OAHLLOKOSA-N
XLogP0.39
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 85026741
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 31502049
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7646809
N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8686003
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 8686112
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 43032908
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647056
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24648248
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 8685906
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 18277998
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24648255
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 40987482

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone (CID 30282295) is 1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1ccccc1-n1nnnc1SCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is QPOXHEQJLGLFLC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N6O3S2/c1-14-4-2-3-5-16(14)24-18(19-20-21-24)28-12-17(25)23-9-7-22(8-10-23)15-6-11-29(26,27)13-15/h2-5,15H,6-13H2,1H3/t15-/m1/s1.
What are the key properties of 1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone?
1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 436.56 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 30282295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).