8-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

C21H22N6O3S2 — CID 58203898

IUPAC8-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CS(C)(=O)=O)c3)ccc1-2
InChIInChI=1S/C21H22N6O3S2/c1-13(2)27-20(22-11-24-27)21-25-19-16-5-4-14(8-17(16)30-7-6-18(19)31-21)15-9-23-26(10-15)12-32(3,28)29/h4-5,8-11,13H,6-7,12H2,1-3H3
InChIKeyXAGKIEPLWNBTMQ-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.45
Rot. Bonds5

About 8-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

8-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (PubChem CID 58203898) has the molecular formula C21H22N6O3S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 8-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name8-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
PubChem CID58203898
Molecular FormulaC21H22N6O3S2
Molecular Weight470.58 g/mol
Exact Mass470.12
IUPAC Name8-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CS(C)(=O)=O)c3)ccc1-2
InChIInChI=1S/C21H22N6O3S2/c1-13(2)27-20(22-11-24-27)21-25-19-16-5-4-14(8-17(16)30-7-6-18(19)31-21)15-9-23-26(10-15)12-32(3,28)29/h4-5,8-11,13H,6-7,12H2,1-3H3
InChIKeyXAGKIEPLWNBTMQ-UHFFFAOYSA-N
XLogP3.45
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 8-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The IUPAC name of 8-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (CID 58203898) is 8-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.
What is the SMILES notation for 8-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The canonical SMILES for 8-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CS(C)(=O)=O)c3)ccc1-2.
What is the InChIKey of 8-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The InChIKey is XAGKIEPLWNBTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S2/c1-13(2)27-20(22-11-24-27)21-25-19-16-5-4-14(8-17(16)30-7-6-18(19)31-21)15-9-23-26(10-15)12-32(3,28)29/h4-5,8-11,13H,6-7,12H2,1-3H3.
What are the key properties of 8-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
8-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole has a molecular weight of 470.58 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(methylsulfonylmethyl)pyrazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is sourced from PubChem (CID 58203898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).