cumene;methane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole

C77H120N6O4S — CID 161130091

About cumene;methane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole

cumene;methane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole (PubChem CID 161130091) has the molecular formula C77H120N6O4S and a molecular weight of 1225.91 g/mol. Its IUPAC name is cumene;methane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole.

Molecular Properties

• Compound Name: cumene;methane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole
• PubChem CID: 161130091
• Molecular Formula: C77H120N6O4S
• Molecular Weight: 1225.91 g/mol
• Exact Mass: 1224.91
• IUPAC Name: cumene;methane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole
• SMILES: C.C.C.C.C.C.CC(C)c1ccc2c(c1)OCCN2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cnc2c(c1)OCCN2.CC(C)c1cncs1
• InChI: InChI=1S/C11H15NO.C10H14N2O.C10H12O2.2C9H12.2C8H11N.C6H9NS.6CH4/c1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-7(2)8-5-9-10(12-6-8)11-3-4-13-9;1-7(2)8-3-4-9-10(5-8)12-6-11-9;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-5(2)6-3-7-4-8-6;;;;;;/h3-4,7-8,12H,5-6H2,1-2H3;5-7H,3-4H2,1-2H3,(H,11,12);3-5,7H,6H2,1-2H3;2*3-8H,1-2H3;2*3-7H,1-2H3;3-5H,1-2H3;6*1H4
• InChIKey: UMBISZMYZOQKEQ-UHFFFAOYSA-N
• XLogP: 23.28
• TPSA: 112.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.91
LogP ≤ 5	23.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of cumene;methane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole?

The IUPAC name of cumene;methane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole (CID 161130091) is cumene;methane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole.

What is the SMILES notation for cumene;methane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole?

The canonical SMILES for cumene;methane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole is C.C.C.C.C.C.CC(C)c1ccc2c(c1)OCCN2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cnc2c(c1)OCCN2.CC(C)c1cncs1.

What is the InChIKey of cumene;methane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole?

The InChIKey is UMBISZMYZOQKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.C10H14N2O.C10H12O2.2C9H12.2C8H11N.C6H9NS.6CH4/c1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-7(2)8-5-9-10(12-6-8)11-3-4-13-9;1-7(2)8-3-4-9-10(5-8)12-6-11-9;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-5(2)6-3-7-4-8-6;;;;;;/h3-4,7-8,12H,5-6H2,1-2H3;5-7H,3-4H2,1-2H3,(H,11,12);3-5,7H,6H2,1-2H3;2*3-8H,1-2H3;2*3-7H,1-2H3;3-5H,1-2H3;6*1H4.

What are the key properties of cumene;methane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole?

cumene;methane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole has a molecular weight of 1225.91 g/mol, XLogP of 23.28, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;methane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 161130091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).