ethane;methane;2-propan-2-yl-1,3-benzoselenazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole

C78H131N7OS2Se — CID 157466417

IUPACethane;methane;2-propan-2-yl-1,3-benzoselenazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole
SMILESC.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1cc2ccccn2n1.CC(C)c1ccc2ccccc2n1.CC(C)c1nc2ccccc2[se]1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.CC(C)c1nccs1
InChIInChI=1S/C12H13N.C10H12N2.C10H11NO.C10H11NS.C10H11NSe.C6H9NS.8C2H6.4CH4/c1-9(2)11-8-7-10-5-3-4-6-12(10)13-11;1-8(2)10-7-9-5-3-4-6-12(9)11-10;3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-5(2)6-7-3-4-8-6;8*1-2;;;;/h3-9H,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;3-5H,1-2H3;8*1-2H3;4*1H4
InChIKeyBUNMRKIMAIKJOU-UHFFFAOYSA-N
MW1326.05 g/mol
LogP27.62
Rot. Bonds6

About ethane;methane;2-propan-2-yl-1,3-benzoselenazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole

ethane;methane;2-propan-2-yl-1,3-benzoselenazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole (PubChem CID 157466417) has the molecular formula C78H131N7OS2Se and a molecular weight of 1326.05 g/mol. Its IUPAC name is ethane;methane;2-propan-2-yl-1,3-benzoselenazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Nameethane;methane;2-propan-2-yl-1,3-benzoselenazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole
PubChem CID157466417
Molecular FormulaC78H131N7OS2Se
Molecular Weight1326.05 g/mol
Exact Mass1325.90
IUPAC Nameethane;methane;2-propan-2-yl-1,3-benzoselenazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole
SMILESC.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1cc2ccccn2n1.CC(C)c1ccc2ccccc2n1.CC(C)c1nc2ccccc2[se]1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.CC(C)c1nccs1
InChIInChI=1S/C12H13N.C10H12N2.C10H11NO.C10H11NS.C10H11NSe.C6H9NS.8C2H6.4CH4/c1-9(2)11-8-7-10-5-3-4-6-12(10)13-11;1-8(2)10-7-9-5-3-4-6-12(9)11-10;3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-5(2)6-7-3-4-8-6;8*1-2;;;;/h3-9H,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;3-5H,1-2H3;8*1-2H3;4*1H4
InChIKeyBUNMRKIMAIKJOU-UHFFFAOYSA-N
XLogP27.62
TPSA94.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001326.05
LogP ≤ 527.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethane;methane;2-propan-2-yl-1,3-benzoselenazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;2-propan-2-yl-1,3-benzoselenazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole?
The IUPAC name of ethane;methane;2-propan-2-yl-1,3-benzoselenazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole (CID 157466417) is ethane;methane;2-propan-2-yl-1,3-benzoselenazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole.
What is the SMILES notation for ethane;methane;2-propan-2-yl-1,3-benzoselenazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole?
The canonical SMILES for ethane;methane;2-propan-2-yl-1,3-benzoselenazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole is C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1cc2ccccn2n1.CC(C)c1ccc2ccccc2n1.CC(C)c1nc2ccccc2[se]1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.CC(C)c1nccs1.
What is the InChIKey of ethane;methane;2-propan-2-yl-1,3-benzoselenazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole?
The InChIKey is BUNMRKIMAIKJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.C10H12N2.C10H11NO.C10H11NS.C10H11NSe.C6H9NS.8C2H6.4CH4/c1-9(2)11-8-7-10-5-3-4-6-12(10)13-11;1-8(2)10-7-9-5-3-4-6-12(9)11-10;3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-5(2)6-7-3-4-8-6;8*1-2;;;;/h3-9H,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;3-5H,1-2H3;8*1-2H3;4*1H4.
What are the key properties of ethane;methane;2-propan-2-yl-1,3-benzoselenazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole?
ethane;methane;2-propan-2-yl-1,3-benzoselenazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole has a molecular weight of 1326.05 g/mol, XLogP of 27.62, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2-propan-2-yl-1,3-benzoselenazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 157466417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).