5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-2-fluoroaniline;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;5-tert-butyl-3-methyl-2H-indazole;bis(4-tert-butyl-5-methyl-1H-pyrazole);4-tert-butylphenol;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide

C118H169F5N18O3S — CID 158975370

About 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-2-fluoroaniline;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;5-tert-butyl-3-methyl-2H-indazole;bis(4-tert-butyl-5-methyl-1H-pyrazole);4-tert-butylphenol;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;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;5-tert-butyl-3-methyl-2H-indazole;bis(4-tert-butyl-5-methyl-1H-pyrazole);4-tert-butylphenol;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 158975370) has the molecular formula C118H169F5N18O3S and a molecular weight of 2014.83 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;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;5-tert-butyl-3-methyl-2H-indazole;bis(4-tert-butyl-5-methyl-1H-pyrazole);4-tert-butylphenol;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;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;5-tert-butyl-3-methyl-2H-indazole;bis(4-tert-butyl-5-methyl-1H-pyrazole);4-tert-butylphenol;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: 158975370
• Molecular Formula: C118H169F5N18O3S
• Molecular Weight: 2014.83 g/mol
• Exact Mass: 2013.33
• IUPAC Name: 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-2-fluoroaniline;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;5-tert-butyl-3-methyl-2H-indazole;bis(4-tert-butyl-5-methyl-1H-pyrazole);4-tert-butylphenol;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)c1ccc(O)cc1.CC(C)(C)c1ccc(O)cc1F.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2sc(N)nc2c1.CN1CCN(Cc2ccc(NC(=O)C(C)(C)C)cc2C(F)(F)F)CC1.Cc1[nH]nc2ccc(C(C)(C)C)cc12.Cc1[nH]ncc1C(C)(C)C.Cc1[nH]ncc1C(C)(C)C.Cc1nn(C)cc1C(C)(C)C
• InChI: InChI=1S/C18H26F3N3O.C12H16N2.C11H14N2S.2C11H14N2.C10H14FN.C10H13FO.C10H14O.C9H16N2.2C8H14N2/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;1-8-10-7-9(12(2,3)4)5-6-11(10)14-13-8;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;1-10(2,3)7-4-5-9(12)8(11)6-7;1-10(2,3)8-5-4-7(12)6-9(8)11;1-10(2,3)8-4-6-9(11)7-5-8;1-7-8(9(2,3)4)6-11(5)10-7;2*1-6-7(5-9-10-6)8(2,3)4/h5-6,11H,7-10,12H2,1-4H3,(H,22,25);5-7H,1-4H3,(H,13,14);4-6H,1-3H3,(H2,12,13);4-7H,1-3H3,(H,12,13);4-7,13H,1-3H3;4-6H,12H2,1-3H3;4-6,12H,1-3H3;4-7,11H,1-3H3;6H,1-5H3;2*5H,1-4H3,(H,9,10)
• InChIKey: JOIDRWAEZJXFSR-UHFFFAOYSA-N
• XLogP: 29.78
• TPSA: 302.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2014.83
LogP ≤ 5	29.78
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;5-tert-butyl-3-methyl-2H-indazole;bis(4-tert-butyl-5-methyl-1H-pyrazole);4-tert-butylphenol;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;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;5-tert-butyl-3-methyl-2H-indazole;bis(4-tert-butyl-5-methyl-1H-pyrazole);4-tert-butylphenol;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide (CID 158975370) is 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-2-fluoroaniline;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;5-tert-butyl-3-methyl-2H-indazole;bis(4-tert-butyl-5-methyl-1H-pyrazole);4-tert-butylphenol;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;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;5-tert-butyl-3-methyl-2H-indazole;bis(4-tert-butyl-5-methyl-1H-pyrazole);4-tert-butylphenol;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;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;5-tert-butyl-3-methyl-2H-indazole;bis(4-tert-butyl-5-methyl-1H-pyrazole);4-tert-butylphenol;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)c1ccc(O)cc1.CC(C)(C)c1ccc(O)cc1F.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2sc(N)nc2c1.CN1CCN(Cc2ccc(NC(=O)C(C)(C)C)cc2C(F)(F)F)CC1.Cc1[nH]nc2ccc(C(C)(C)C)cc12.Cc1[nH]ncc1C(C)(C)C.Cc1[nH]ncc1C(C)(C)C.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;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;5-tert-butyl-3-methyl-2H-indazole;bis(4-tert-butyl-5-methyl-1H-pyrazole);4-tert-butylphenol;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 JOIDRWAEZJXFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O.C12H16N2.C11H14N2S.2C11H14N2.C10H14FN.C10H13FO.C10H14O.C9H16N2.2C8H14N2/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;1-8-10-7-9(12(2,3)4)5-6-11(10)14-13-8;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;1-10(2,3)7-4-5-9(12)8(11)6-7;1-10(2,3)8-5-4-7(12)6-9(8)11;1-10(2,3)8-4-6-9(11)7-5-8;1-7-8(9(2,3)4)6-11(5)10-7;2*1-6-7(5-9-10-6)8(2,3)4/h5-6,11H,7-10,12H2,1-4H3,(H,22,25);5-7H,1-4H3,(H,13,14);4-6H,1-3H3,(H2,12,13);4-7H,1-3H3,(H,12,13);4-7,13H,1-3H3;4-6H,12H2,1-3H3;4-6,12H,1-3H3;4-7,11H,1-3H3;6H,1-5H3;2*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;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;5-tert-butyl-3-methyl-2H-indazole;bis(4-tert-butyl-5-methyl-1H-pyrazole);4-tert-butylphenol;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;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;5-tert-butyl-3-methyl-2H-indazole;bis(4-tert-butyl-5-methyl-1H-pyrazole);4-tert-butylphenol;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 2014.83 g/mol, XLogP of 29.78, 3 rotatable bonds, 10 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;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;5-tert-butyl-3-methyl-2H-indazole;bis(4-tert-butyl-5-methyl-1H-pyrazole);4-tert-butylphenol;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 158975370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).