3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-1H-indole;4-tert-butyl-7-fluoro-1-methylindole;3-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;7-tert-butyl-1-methylindazole;4-tert-butyl-1-methylindole;3-tert-butylpyrazolo[1,5-a]pyridine;2,2-dimethylpropane;ethane;methane;2-methyl-1,3-benzothiazole

C124H195F2N13OS — CID 167656392

IUPAC3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-1H-indole;4-tert-butyl-7-fluoro-1-methylindole;3-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;7-tert-butyl-1-methylindazole;4-tert-butyl-1-methylindole;3-tert-butylpyrazolo[1,5-a]pyridine;2,2-dimethylpropane;ethane;methane;2-methyl-1,3-benzothiazole
SMILESC.C.C.C.C.C.C.C.C.CC.CC.CC.CC(C)(C)C.CC(C)(C)c1c[nH]c2cccc(F)c12.CC(C)(C)c1cnn2ccccc12.CC(C)(C)c1noc2ccccc12.Cc1nc2ccccc2s1.Cn1cc2c(C(C)(C)C)cccc2n1.Cn1ccc2c(C(C)(C)C)ccc(F)c21.Cn1ccc2c(C(C)(C)C)cccc21.Cn1nc(C(C)(C)C)c2ccccc21.Cn1ncc2cccc(C(C)(C)C)c21
InChIInChI=1S/C13H16FN.C13H17N.C12H14FN.3C12H16N2.C11H14N2.C11H13NO.C8H7NS.C5H12.3C2H6.9CH4/c1-13(2,3)10-5-6-11(14)12-9(10)7-8-15(12)4;1-13(2,3)11-6-5-7-12-10(11)8-9-14(12)4;1-12(2,3)8-7-14-10-6-4-5-9(13)11(8)10;1-12(2,3)10-6-5-7-11-9(10)8-14(4)13-11;1-12(2,3)10-7-5-6-9-8-13-14(4)11(9)10;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-11(2,3)9-8-12-13-7-5-4-6-10(9)13;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;1-6-9-7-4-2-3-5-8(7)10-6;1-5(2,3)4;3*1-2;;;;;;;;;/h5-8H,1-4H3;5-9H,1-4H3;4-7,14H,1-3H3;3*5-8H,1-4H3;4-8H,1-3H3;4-7H,1-3H3;2-5H,1H3;1-4H3;3*1-2H3;9*1H4
InChIKeyRIABPLYXCUYDLI-UHFFFAOYSA-N
MW1954.08 g/mol
LogP38.53
Rot. Bonds

About 3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-1H-indole;4-tert-butyl-7-fluoro-1-methylindole;3-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;7-tert-butyl-1-methylindazole;4-tert-butyl-1-methylindole;3-tert-butylpyrazolo[1,5-a]pyridine;2,2-dimethylpropane;ethane;methane;2-methyl-1,3-benzothiazole

3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-1H-indole;4-tert-butyl-7-fluoro-1-methylindole;3-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;7-tert-butyl-1-methylindazole;4-tert-butyl-1-methylindole;3-tert-butylpyrazolo[1,5-a]pyridine;2,2-dimethylpropane;ethane;methane;2-methyl-1,3-benzothiazole (PubChem CID 167656392) has the molecular formula C124H195F2N13OS and a molecular weight of 1954.08 g/mol. Its IUPAC name is 3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-1H-indole;4-tert-butyl-7-fluoro-1-methylindole;3-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;7-tert-butyl-1-methylindazole;4-tert-butyl-1-methylindole;3-tert-butylpyrazolo[1,5-a]pyridine;2,2-dimethylpropane;ethane;methane;2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-1H-indole;4-tert-butyl-7-fluoro-1-methylindole;3-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;7-tert-butyl-1-methylindazole;4-tert-butyl-1-methylindole;3-tert-butylpyrazolo[1,5-a]pyridine;2,2-dimethylpropane;ethane;methane;2-methyl-1,3-benzothiazole
PubChem CID167656392
Molecular FormulaC124H195F2N13OS
Molecular Weight1954.08 g/mol
Exact Mass1952.53
IUPAC Name3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-1H-indole;4-tert-butyl-7-fluoro-1-methylindole;3-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;7-tert-butyl-1-methylindazole;4-tert-butyl-1-methylindole;3-tert-butylpyrazolo[1,5-a]pyridine;2,2-dimethylpropane;ethane;methane;2-methyl-1,3-benzothiazole
SMILESC.C.C.C.C.C.C.C.C.CC.CC.CC.CC(C)(C)C.CC(C)(C)c1c[nH]c2cccc(F)c12.CC(C)(C)c1cnn2ccccc12.CC(C)(C)c1noc2ccccc12.Cc1nc2ccccc2s1.Cn1cc2c(C(C)(C)C)cccc2n1.Cn1ccc2c(C(C)(C)C)ccc(F)c21.Cn1ccc2c(C(C)(C)C)cccc21.Cn1nc(C(C)(C)C)c2ccccc21.Cn1ncc2cccc(C(C)(C)C)c21
InChIInChI=1S/C13H16FN.C13H17N.C12H14FN.3C12H16N2.C11H14N2.C11H13NO.C8H7NS.C5H12.3C2H6.9CH4/c1-13(2,3)10-5-6-11(14)12-9(10)7-8-15(12)4;1-13(2,3)11-6-5-7-12-10(11)8-9-14(12)4;1-12(2,3)8-7-14-10-6-4-5-9(13)11(8)10;1-12(2,3)10-6-5-7-11-9(10)8-14(4)13-11;1-12(2,3)10-7-5-6-9-8-13-14(4)11(9)10;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-11(2,3)9-8-12-13-7-5-4-6-10(9)13;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;1-6-9-7-4-2-3-5-8(7)10-6;1-5(2,3)4;3*1-2;;;;;;;;;/h5-8H,1-4H3;5-9H,1-4H3;4-7,14H,1-3H3;3*5-8H,1-4H3;4-8H,1-3H3;4-7H,1-3H3;2-5H,1H3;1-4H3;3*1-2H3;9*1H4
InChIKeyRIABPLYXCUYDLI-UHFFFAOYSA-N
XLogP38.53
TPSA135.33 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001954.08
LogP ≤ 538.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-1H-indole;4-tert-butyl-7-fluoro-1-methylindole;3-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;7-tert-butyl-1-methylindazole;4-tert-butyl-1-methylindole;3-tert-butylpyrazolo[1,5-a]pyridine;2,2-dimethylpropane;ethane;methane;2-methyl-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-1H-indole;4-tert-butyl-7-fluoro-1-methylindole;3-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;7-tert-butyl-1-methylindazole;4-tert-butyl-1-methylindole;3-tert-butylpyrazolo[1,5-a]pyridine;2,2-dimethylpropane;ethane;methane;2-methyl-1,3-benzothiazole?
The IUPAC name of 3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-1H-indole;4-tert-butyl-7-fluoro-1-methylindole;3-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;7-tert-butyl-1-methylindazole;4-tert-butyl-1-methylindole;3-tert-butylpyrazolo[1,5-a]pyridine;2,2-dimethylpropane;ethane;methane;2-methyl-1,3-benzothiazole (CID 167656392) is 3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-1H-indole;4-tert-butyl-7-fluoro-1-methylindole;3-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;7-tert-butyl-1-methylindazole;4-tert-butyl-1-methylindole;3-tert-butylpyrazolo[1,5-a]pyridine;2,2-dimethylpropane;ethane;methane;2-methyl-1,3-benzothiazole.
What is the SMILES notation for 3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-1H-indole;4-tert-butyl-7-fluoro-1-methylindole;3-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;7-tert-butyl-1-methylindazole;4-tert-butyl-1-methylindole;3-tert-butylpyrazolo[1,5-a]pyridine;2,2-dimethylpropane;ethane;methane;2-methyl-1,3-benzothiazole?
The canonical SMILES for 3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-1H-indole;4-tert-butyl-7-fluoro-1-methylindole;3-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;7-tert-butyl-1-methylindazole;4-tert-butyl-1-methylindole;3-tert-butylpyrazolo[1,5-a]pyridine;2,2-dimethylpropane;ethane;methane;2-methyl-1,3-benzothiazole is C.C.C.C.C.C.C.C.C.CC.CC.CC.CC(C)(C)C.CC(C)(C)c1c[nH]c2cccc(F)c12.CC(C)(C)c1cnn2ccccc12.CC(C)(C)c1noc2ccccc12.Cc1nc2ccccc2s1.Cn1cc2c(C(C)(C)C)cccc2n1.Cn1ccc2c(C(C)(C)C)ccc(F)c21.Cn1ccc2c(C(C)(C)C)cccc21.Cn1nc(C(C)(C)C)c2ccccc21.Cn1ncc2cccc(C(C)(C)C)c21.
What is the InChIKey of 3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-1H-indole;4-tert-butyl-7-fluoro-1-methylindole;3-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;7-tert-butyl-1-methylindazole;4-tert-butyl-1-methylindole;3-tert-butylpyrazolo[1,5-a]pyridine;2,2-dimethylpropane;ethane;methane;2-methyl-1,3-benzothiazole?
The InChIKey is RIABPLYXCUYDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN.C13H17N.C12H14FN.3C12H16N2.C11H14N2.C11H13NO.C8H7NS.C5H12.3C2H6.9CH4/c1-13(2,3)10-5-6-11(14)12-9(10)7-8-15(12)4;1-13(2,3)11-6-5-7-12-10(11)8-9-14(12)4;1-12(2,3)8-7-14-10-6-4-5-9(13)11(8)10;1-12(2,3)10-6-5-7-11-9(10)8-14(4)13-11;1-12(2,3)10-7-5-6-9-8-13-14(4)11(9)10;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-11(2,3)9-8-12-13-7-5-4-6-10(9)13;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;1-6-9-7-4-2-3-5-8(7)10-6;1-5(2,3)4;3*1-2;;;;;;;;;/h5-8H,1-4H3;5-9H,1-4H3;4-7,14H,1-3H3;3*5-8H,1-4H3;4-8H,1-3H3;4-7H,1-3H3;2-5H,1H3;1-4H3;3*1-2H3;9*1H4.
What are the key properties of 3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-1H-indole;4-tert-butyl-7-fluoro-1-methylindole;3-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;7-tert-butyl-1-methylindazole;4-tert-butyl-1-methylindole;3-tert-butylpyrazolo[1,5-a]pyridine;2,2-dimethylpropane;ethane;methane;2-methyl-1,3-benzothiazole?
3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-1H-indole;4-tert-butyl-7-fluoro-1-methylindole;3-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;7-tert-butyl-1-methylindazole;4-tert-butyl-1-methylindole;3-tert-butylpyrazolo[1,5-a]pyridine;2,2-dimethylpropane;ethane;methane;2-methyl-1,3-benzothiazole has a molecular weight of 1954.08 g/mol, XLogP of 38.53, 0 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-1H-indole;4-tert-butyl-7-fluoro-1-methylindole;3-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;7-tert-butyl-1-methylindazole;4-tert-butyl-1-methylindole;3-tert-butylpyrazolo[1,5-a]pyridine;2,2-dimethylpropane;ethane;methane;2-methyl-1,3-benzothiazole is sourced from PubChem (CID 167656392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).