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

C20H20N6OS — CID 58203712

IUPAC8-(1-methylimidazol-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(-c3cn(C)cn3)ccc1-2
InChIInChI=1S/C20H20N6OS/c1-12(2)26-19(21-10-23-26)20-24-18-14-5-4-13(15-9-25(3)11-22-15)8-16(14)27-7-6-17(18)28-20/h4-5,8-12H,6-7H2,1-3H3
InChIKeyQXEBUDGMCKMQGM-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.98
Rot. Bonds3

About 8-(1-methylimidazol-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-methylimidazol-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 58203712) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is 8-(1-methylimidazol-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-methylimidazol-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 CID58203712
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC Name8-(1-methylimidazol-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(-c3cn(C)cn3)ccc1-2
InChIInChI=1S/C20H20N6OS/c1-12(2)26-19(21-10-23-26)20-24-18-14-5-4-13(15-9-25(3)11-22-15)8-16(14)27-7-6-17(18)28-20/h4-5,8-12H,6-7H2,1-3H3
InChIKeyQXEBUDGMCKMQGM-UHFFFAOYSA-N
XLogP3.98
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-(1-methylimidazol-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-methylimidazol-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-methylimidazol-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 58203712) is 8-(1-methylimidazol-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-methylimidazol-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-methylimidazol-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(-c3cn(C)cn3)ccc1-2.
What is the InChIKey of 8-(1-methylimidazol-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 QXEBUDGMCKMQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS/c1-12(2)26-19(21-10-23-26)20-24-18-14-5-4-13(15-9-25(3)11-22-15)8-16(14)27-7-6-17(18)28-20/h4-5,8-12H,6-7H2,1-3H3.
What are the key properties of 8-(1-methylimidazol-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-methylimidazol-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 392.49 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-methylimidazol-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 58203712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).