1-(2,2-dimethyloxan-4-yl)-4-(2-methylpyrazol-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C17H23N5O3S — CID 91640322

IUPAC1-(2,2-dimethyloxan-4-yl)-4-(2-methylpyrazol-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCn1nccc1C1SCC(=O)Nc2c1c(=O)[nH]n2C1CCOC(C)(C)C1
InChIInChI=1S/C17H23N5O3S/c1-17(2)8-10(5-7-25-17)22-15-13(16(24)20-22)14(26-9-12(23)19-15)11-4-6-18-21(11)3/h4,6,10,14H,5,7-9H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyLUEVQLWKZTZJOA-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.81
Rot. Bonds2

About 1-(2,2-dimethyloxan-4-yl)-4-(2-methylpyrazol-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

1-(2,2-dimethyloxan-4-yl)-4-(2-methylpyrazol-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 91640322) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-(2,2-dimethyloxan-4-yl)-4-(2-methylpyrazol-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name1-(2,2-dimethyloxan-4-yl)-4-(2-methylpyrazol-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID91640322
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name1-(2,2-dimethyloxan-4-yl)-4-(2-methylpyrazol-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCn1nccc1C1SCC(=O)Nc2c1c(=O)[nH]n2C1CCOC(C)(C)C1
InChIInChI=1S/C17H23N5O3S/c1-17(2)8-10(5-7-25-17)22-15-13(16(24)20-22)14(26-9-12(23)19-15)11-4-6-18-21(11)3/h4,6,10,14H,5,7-9H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyLUEVQLWKZTZJOA-UHFFFAOYSA-N
XLogP1.81
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyloxan-4-yl)-4-(2-methylpyrazol-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 1-(2,2-dimethyloxan-4-yl)-4-(2-methylpyrazol-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 91640322) is 1-(2,2-dimethyloxan-4-yl)-4-(2-methylpyrazol-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 1-(2,2-dimethyloxan-4-yl)-4-(2-methylpyrazol-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 1-(2,2-dimethyloxan-4-yl)-4-(2-methylpyrazol-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is Cn1nccc1C1SCC(=O)Nc2c1c(=O)[nH]n2C1CCOC(C)(C)C1.
What is the InChIKey of 1-(2,2-dimethyloxan-4-yl)-4-(2-methylpyrazol-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is LUEVQLWKZTZJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-17(2)8-10(5-7-25-17)22-15-13(16(24)20-22)14(26-9-12(23)19-15)11-4-6-18-21(11)3/h4,6,10,14H,5,7-9H2,1-3H3,(H,19,23)(H,20,24).
What are the key properties of 1-(2,2-dimethyloxan-4-yl)-4-(2-methylpyrazol-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
1-(2,2-dimethyloxan-4-yl)-4-(2-methylpyrazol-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 377.47 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyloxan-4-yl)-4-(2-methylpyrazol-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 91640322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).