cumene;ethane;methane;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole

C38H69N3OS — CID 158829642

IUPACcumene;ethane;methane;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole
SMILESC.CC.CC.CC.CC.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cncs1.CC(C)c1cocn1
InChIInChI=1S/C9H12.C8H11N.C6H9NO.C6H9NS.4C2H6.CH4/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;4*1-2;/h3-8H,1-2H3;3-7H,1-2H3;2*3-5H,1-2H3;4*1-2H3;1H4
InChIKeyIWWPNCUHAMVNNW-UHFFFAOYSA-N
MW616.06 g/mol
LogP13.82
Rot. Bonds4

About cumene;ethane;methane;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole

cumene;ethane;methane;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole (PubChem CID 158829642) has the molecular formula C38H69N3OS and a molecular weight of 616.06 g/mol. Its IUPAC name is cumene;ethane;methane;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Namecumene;ethane;methane;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole
PubChem CID158829642
Molecular FormulaC38H69N3OS
Molecular Weight616.06 g/mol
Exact Mass615.52
IUPAC Namecumene;ethane;methane;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole
SMILESC.CC.CC.CC.CC.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cncs1.CC(C)c1cocn1
InChIInChI=1S/C9H12.C8H11N.C6H9NO.C6H9NS.4C2H6.CH4/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;4*1-2;/h3-8H,1-2H3;3-7H,1-2H3;2*3-5H,1-2H3;4*1-2H3;1H4
InChIKeyIWWPNCUHAMVNNW-UHFFFAOYSA-N
XLogP13.82
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.06
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cumene;ethane;methane;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole?
The IUPAC name of cumene;ethane;methane;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole (CID 158829642) is cumene;ethane;methane;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole.
What is the SMILES notation for cumene;ethane;methane;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole?
The canonical SMILES for cumene;ethane;methane;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole is C.CC.CC.CC.CC.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cncs1.CC(C)c1cocn1.
What is the InChIKey of cumene;ethane;methane;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole?
The InChIKey is IWWPNCUHAMVNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H11N.C6H9NO.C6H9NS.4C2H6.CH4/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;4*1-2;/h3-8H,1-2H3;3-7H,1-2H3;2*3-5H,1-2H3;4*1-2H3;1H4.
What are the key properties of cumene;ethane;methane;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole?
cumene;ethane;methane;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole has a molecular weight of 616.06 g/mol, XLogP of 13.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;ethane;methane;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 158829642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).