5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-4-methylbenzene;(3-tert-butyl-2-fluorophenyl)boronic acid;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-5-methyl-2H-pyrrole;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide

C132H189BF6N16O3S — CID 161036356

About 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-4-methylbenzene;(3-tert-butyl-2-fluorophenyl)boronic acid;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-5-methyl-2H-pyrrole;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide

5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-4-methylbenzene;(3-tert-butyl-2-fluorophenyl)boronic acid;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-5-methyl-2H-pyrrole;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 161036356) has the molecular formula C132H189BF6N16O3S and a molecular weight of 2204.94 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-4-methylbenzene;(3-tert-butyl-2-fluorophenyl)boronic acid;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-5-methyl-2H-pyrrole;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-4-methylbenzene;(3-tert-butyl-2-fluorophenyl)boronic acid;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-5-methyl-2H-pyrrole;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 161036356
• Molecular Formula: C132H189BF6N16O3S
• Molecular Weight: 2204.94 g/mol
• Exact Mass: 2203.48
• IUPAC Name: 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-4-methylbenzene;(3-tert-butyl-2-fluorophenyl)boronic acid;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-5-methyl-2H-pyrrole;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide
• SMILES: CC(C)(C)c1c[nH]c2cccnc12.CC(C)(C)c1ccc(N)c(F)c1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2sc(N)nc2c1.CC(C)(C)c1cccc(B(O)O)c1F.CC1=NCC=C1C(C)(C)C.CC1=NCc2ccc(C(C)(C)C)cc21.CN1CCN(Cc2ccc(NC(=O)C(C)(C)C)cc2C(F)(F)F)CC1.Cc1[nH]ncc1C(C)(C)C.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)cc1.Cc1nn(C)cc1C(C)(C)C
• InChI: InChI=1S/C18H26F3N3O.C13H17N.C11H15F.C11H14N2S.2C11H14N2.C11H16.C10H14BFO2.C10H14FN.C9H16N2.C9H15N.C8H14N2/c1-17(2,3)16(25)22-14-6-5-13(15(11-14)18(19,20)21)12-24-9-7-23(4)8-10-24;1-9-12-7-11(13(2,3)4)6-5-10(12)8-14-9;1-8-5-6-9(10(12)7-8)11(2,3)4;1-11(2,3)7-4-5-9-8(6-7)13-10(12)14-9;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-7-13-9-5-4-6-12-10(8)9;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)7-5-4-6-8(9(7)12)11(13)14;1-10(2,3)7-4-5-9(12)8(11)6-7;1-7-8(9(2,3)4)6-11(5)10-7;1-7-8(5-6-10-7)9(2,3)4;1-6-7(5-9-10-6)8(2,3)4/h5-6,11H,7-10,12H2,1-4H3,(H,22,25);5-7H,8H2,1-4H3;5-7H,1-4H3;4-6H,1-3H3,(H2,12,13);4-7H,1-3H3,(H,12,13);4-7,13H,1-3H3;5-8H,1-4H3;4-6,13-14H,1-3H3;4-6H,12H2,1-3H3;6H,1-5H3;5H,6H2,1-4H3;5H,1-4H3,(H,9,10)
• InChIKey: UAHKMPFEGBWHCX-UHFFFAOYSA-N
• XLogP: 32.35
• TPSA: 269.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2204.94
LogP ≤ 5	32.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-4-methylbenzene;(3-tert-butyl-2-fluorophenyl)boronic acid;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-5-methyl-2H-pyrrole;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-4-methylbenzene;(3-tert-butyl-2-fluorophenyl)boronic acid;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-5-methyl-2H-pyrrole;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide (CID 161036356) is 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-4-methylbenzene;(3-tert-butyl-2-fluorophenyl)boronic acid;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-5-methyl-2H-pyrrole;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-4-methylbenzene;(3-tert-butyl-2-fluorophenyl)boronic acid;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-5-methyl-2H-pyrrole;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-4-methylbenzene;(3-tert-butyl-2-fluorophenyl)boronic acid;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-5-methyl-2H-pyrrole;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide is CC(C)(C)c1c[nH]c2cccnc12.CC(C)(C)c1ccc(N)c(F)c1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2sc(N)nc2c1.CC(C)(C)c1cccc(B(O)O)c1F.CC1=NCC=C1C(C)(C)C.CC1=NCc2ccc(C(C)(C)C)cc21.CN1CCN(Cc2ccc(NC(=O)C(C)(C)C)cc2C(F)(F)F)CC1.Cc1[nH]ncc1C(C)(C)C.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)cc1.Cc1nn(C)cc1C(C)(C)C.

What is the InChIKey of 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-4-methylbenzene;(3-tert-butyl-2-fluorophenyl)boronic acid;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-5-methyl-2H-pyrrole;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide?

The InChIKey is UAHKMPFEGBWHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O.C13H17N.C11H15F.C11H14N2S.2C11H14N2.C11H16.C10H14BFO2.C10H14FN.C9H16N2.C9H15N.C8H14N2/c1-17(2,3)16(25)22-14-6-5-13(15(11-14)18(19,20)21)12-24-9-7-23(4)8-10-24;1-9-12-7-11(13(2,3)4)6-5-10(12)8-14-9;1-8-5-6-9(10(12)7-8)11(2,3)4;1-11(2,3)7-4-5-9-8(6-7)13-10(12)14-9;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-7-13-9-5-4-6-12-10(8)9;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)7-5-4-6-8(9(7)12)11(13)14;1-10(2,3)7-4-5-9(12)8(11)6-7;1-7-8(9(2,3)4)6-11(5)10-7;1-7-8(5-6-10-7)9(2,3)4;1-6-7(5-9-10-6)8(2,3)4/h5-6,11H,7-10,12H2,1-4H3,(H,22,25);5-7H,8H2,1-4H3;5-7H,1-4H3;4-6H,1-3H3,(H2,12,13);4-7H,1-3H3,(H,12,13);4-7,13H,1-3H3;5-8H,1-4H3;4-6,13-14H,1-3H3;4-6H,12H2,1-3H3;6H,1-5H3;5H,6H2,1-4H3;5H,1-4H3,(H,9,10).

What are the key properties of 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-4-methylbenzene;(3-tert-butyl-2-fluorophenyl)boronic acid;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-5-methyl-2H-pyrrole;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide?

5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-4-methylbenzene;(3-tert-butyl-2-fluorophenyl)boronic acid;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-5-methyl-2H-pyrrole;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 2204.94 g/mol, XLogP of 32.35, 4 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-4-methylbenzene;(3-tert-butyl-2-fluorophenyl)boronic acid;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-5-methyl-2H-pyrrole;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 161036356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).