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

C122H171F8N15O2S — CID 163462355

IUPAC5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-2-fluoroaniline;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)(C)c1c[nH]c2cccnc12.CC(C)(C)c1ccc(N)c(F)c1.CC(C)(C)c1ccc(O)cc1F.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2sc(N)nc2c1.CC1=NCC=C1C(C)(C)C.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.Cc1ccc(C(C)(C)C)cc1.Cn1cc(C(C)(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C18H26F3N3O.C13H17N.C11H14N2S.2C11H14N2.C11H16.C10H14FN.C10H13FO.C9H13F3N2.2C9H15N/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;1-11(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)7-4-5-9(12)8(11)6-7;1-10(2,3)8-5-4-7(12)6-9(8)11;1-8(2,3)6-5-14(4)13-7(6)9(10,11)12;2*1-7-8(5-6-10-7)9(2,3)4/h5-6,11H,7-10,12H2,1-4H3,(H,22,25);5-7H,8H2,1-4H3;4-6H,1-3H3,(H2,12,13);4-7H,1-3H3,(H,12,13);4-7,13H,1-3H3;5-8H,1-4H3;4-6H,12H2,1-3H3;4-6,12H,1-3H3;5H,1-4H3;2*5H,6H2,1-4H3
InChIKeyBPRJENVLGWDSPT-UHFFFAOYSA-N
MW2063.86 g/mol
LogP32.07
Rot. Bonds3

About 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-2-fluoroaniline;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;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-2-fluoroaniline;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;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 163462355) has the molecular formula C122H171F8N15O2S and a molecular weight of 2063.86 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-2-fluoroaniline;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;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 Name5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-2-fluoroaniline;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide
PubChem CID163462355
Molecular FormulaC122H171F8N15O2S
Molecular Weight2063.86 g/mol
Exact Mass2062.33
IUPAC Name5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-2-fluoroaniline;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)(C)c1c[nH]c2cccnc12.CC(C)(C)c1ccc(N)c(F)c1.CC(C)(C)c1ccc(O)cc1F.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2sc(N)nc2c1.CC1=NCC=C1C(C)(C)C.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.Cc1ccc(C(C)(C)C)cc1.Cn1cc(C(C)(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C18H26F3N3O.C13H17N.C11H14N2S.2C11H14N2.C11H16.C10H14FN.C10H13FO.C9H13F3N2.2C9H15N/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;1-11(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)7-4-5-9(12)8(11)6-7;1-10(2,3)8-5-4-7(12)6-9(8)11;1-8(2,3)6-5-14(4)13-7(6)9(10,11)12;2*1-7-8(5-6-10-7)9(2,3)4/h5-6,11H,7-10,12H2,1-4H3,(H,22,25);5-7H,8H2,1-4H3;4-6H,1-3H3,(H2,12,13);4-7H,1-3H3,(H,12,13);4-7,13H,1-3H3;5-8H,1-4H3;4-6H,12H2,1-3H3;4-6,12H,1-3H3;5H,1-4H3;2*5H,6H2,1-4H3
InChIKeyBPRJENVLGWDSPT-UHFFFAOYSA-N
XLogP32.07
TPSA233.00 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002063.86
LogP ≤ 532.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Related Compounds

5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-2-fluoroaniline;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;5-tert-butyl-3-methyl-2H-indazole;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;4-tert-butylphenol;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;4-tert-butyl-5-(trifluoromethyl)-1H-pyrazole;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide
CID 157150047
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
5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-2-fluoroaniline;4-tert-butyl-3-fluorophenol;(3-tert-butyl-2-fluorophenyl)boronic acid;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 160351966
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
CID 163817141
CID 163817141
tert-butylbenzene;5-tert-butyl-1,3-benzothiazol-2-amine;tert-butylcyclohexane;N-tert-butylcyclopropanamine;tert-butylcyclopropane;1-tert-butyl-3-cyclopropylurea;4-tert-butyl-1,3-dimethylpyrazole;1-tert-butyl-2-fluoro-3-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-isoindole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;1-tert-butyl-4-methylpiperazine;bis(4-tert-butyl-5-methyl-2H-pyrrole);1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;1-cyclopropyl-3-(2,2-dimethylpropyl)urea;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-yne;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;N-(2,2-dimethylpropyl)cyclopropanecarboxamide;1-(2,2-dimethylpropyl)-3-fluorobenzene
CID 163870170
5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-3-methylbenzene;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide
CID 164173166

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-2-fluoroaniline;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;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-2-fluoroaniline;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide (CID 163462355) is 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-2-fluoroaniline;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;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-2-fluoroaniline;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;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-2-fluoroaniline;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;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)cc1F.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2sc(N)nc2c1.CC1=NCC=C1C(C)(C)C.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.Cc1ccc(C(C)(C)C)cc1.Cn1cc(C(C)(C)C)c(C(F)(F)F)n1.
What is the InChIKey of 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-2-fluoroaniline;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;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 BPRJENVLGWDSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O.C13H17N.C11H14N2S.2C11H14N2.C11H16.C10H14FN.C10H13FO.C9H13F3N2.2C9H15N/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;1-11(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)7-4-5-9(12)8(11)6-7;1-10(2,3)8-5-4-7(12)6-9(8)11;1-8(2,3)6-5-14(4)13-7(6)9(10,11)12;2*1-7-8(5-6-10-7)9(2,3)4/h5-6,11H,7-10,12H2,1-4H3,(H,22,25);5-7H,8H2,1-4H3;4-6H,1-3H3,(H2,12,13);4-7H,1-3H3,(H,12,13);4-7,13H,1-3H3;5-8H,1-4H3;4-6H,12H2,1-3H3;4-6,12H,1-3H3;5H,1-4H3;2*5H,6H2,1-4H3.
What are the key properties of 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-2-fluoroaniline;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;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-2-fluoroaniline;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;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 2063.86 g/mol, XLogP of 32.07, 3 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-benzothiazol-2-amine;4-tert-butyl-2-fluoroaniline;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;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 163462355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).