2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;1-tert-butyl-7-ethylindolizine;3-tert-butyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole;1-(5-tert-butyl-3-methyl-1,2-oxazol-4-yl)ethanone;2-tert-butyl-4-methyl-3-phenyl-2,5-dihydro-1H-pyrrole;3-tert-butyl-6-methylpyrazolo[1,5-a]pyridine;5-(6-tert-butyl-2-methylpyrimidin-4-yl)-2-methyl-1,3-thiazole;4-tert-butyl-7-methylsulfinylquinoline;2-(3-tert-butylpyrazol-1-yl)cyclopentan-1-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;4-tert-butyl-4H-pyrrolo[3,4-d]pyrimidine;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;2-(4-methylphenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole

C172H225F3N24O7S3 — CID 158336541

About 2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;1-tert-butyl-7-ethylindolizine;3-tert-butyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole;1-(5-tert-butyl-3-methyl-1,2-oxazol-4-yl)ethanone;2-tert-butyl-4-methyl-3-phenyl-2,5-dihydro-1H-pyrrole;3-tert-butyl-6-methylpyrazolo[1,5-a]pyridine;5-(6-tert-butyl-2-methylpyrimidin-4-yl)-2-methyl-1,3-thiazole;4-tert-butyl-7-methylsulfinylquinoline;2-(3-tert-butylpyrazol-1-yl)cyclopentan-1-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;4-tert-butyl-4H-pyrrolo[3,4-d]pyrimidine;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;2-(4-methylphenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole

2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;1-tert-butyl-7-ethylindolizine;3-tert-butyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole;1-(5-tert-butyl-3-methyl-1,2-oxazol-4-yl)ethanone;2-tert-butyl-4-methyl-3-phenyl-2,5-dihydro-1H-pyrrole;3-tert-butyl-6-methylpyrazolo[1,5-a]pyridine;5-(6-tert-butyl-2-methylpyrimidin-4-yl)-2-methyl-1,3-thiazole;4-tert-butyl-7-methylsulfinylquinoline;2-(3-tert-butylpyrazol-1-yl)cyclopentan-1-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;4-tert-butyl-4H-pyrrolo[3,4-d]pyrimidine;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;2-(4-methylphenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 158336541) has the molecular formula C172H225F3N24O7S3 and a molecular weight of 2894.05 g/mol. Its IUPAC name is 2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;1-tert-butyl-7-ethylindolizine;3-tert-butyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole;1-(5-tert-butyl-3-methyl-1,2-oxazol-4-yl)ethanone;2-tert-butyl-4-methyl-3-phenyl-2,5-dihydro-1H-pyrrole;3-tert-butyl-6-methylpyrazolo[1,5-a]pyridine;5-(6-tert-butyl-2-methylpyrimidin-4-yl)-2-methyl-1,3-thiazole;4-tert-butyl-7-methylsulfinylquinoline;2-(3-tert-butylpyrazol-1-yl)cyclopentan-1-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;4-tert-butyl-4H-pyrrolo[3,4-d]pyrimidine;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;2-(4-methylphenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;1-tert-butyl-7-ethylindolizine;3-tert-butyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole;1-(5-tert-butyl-3-methyl-1,2-oxazol-4-yl)ethanone;2-tert-butyl-4-methyl-3-phenyl-2,5-dihydro-1H-pyrrole;3-tert-butyl-6-methylpyrazolo[1,5-a]pyridine;5-(6-tert-butyl-2-methylpyrimidin-4-yl)-2-methyl-1,3-thiazole;4-tert-butyl-7-methylsulfinylquinoline;2-(3-tert-butylpyrazol-1-yl)cyclopentan-1-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;4-tert-butyl-4H-pyrrolo[3,4-d]pyrimidine;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;2-(4-methylphenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole
• PubChem CID: 158336541
• Molecular Formula: C172H225F3N24O7S3
• Molecular Weight: 2894.05 g/mol
• Exact Mass: 2891.71
• IUPAC Name: 2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;1-tert-butyl-7-ethylindolizine;3-tert-butyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole;1-(5-tert-butyl-3-methyl-1,2-oxazol-4-yl)ethanone;2-tert-butyl-4-methyl-3-phenyl-2,5-dihydro-1H-pyrrole;3-tert-butyl-6-methylpyrazolo[1,5-a]pyridine;5-(6-tert-butyl-2-methylpyrimidin-4-yl)-2-methyl-1,3-thiazole;4-tert-butyl-7-methylsulfinylquinoline;2-(3-tert-butylpyrazol-1-yl)cyclopentan-1-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;4-tert-butyl-4H-pyrrolo[3,4-d]pyrimidine;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;2-(4-methylphenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole
• SMILES: CC(=O)c1c(C)noc1C(C)(C)C.CC(C)(C)C1CCc2ccccc2C1O.CC(C)(C)C1N=CN=C2C=NC=C21.CC(C)(C)c1ccn(C2CCCC2=O)n1.CC(C)(C)c1nc2ccc(F)c(F)c2n1C1CCCC1.CC(C)(C)c1nccc(-c2cc3c(F)cccc3[nH]2)n1.CC1=C(c2ccccc2)C(C(C)(C)C)NC1.CCc1ccn2ccc(C(C)(C)C)c2c1.CS(=O)c1ccc2c(C(C)(C)C)ccnc2c1.Cc1ccc(-c2nc3c(s2)C(C(C)C)CCC3)cc1.Cc1ccc2c(C(C)(C)C)cnn2c1.Cc1nc(-c2cnc(C)s2)cc(C(C)(C)C)n1.Cc1noc(-c2nonc2C(C)(C)C)n1
• InChI: InChI=1S/C17H21NS.C16H20F2N2.C16H16FN3.C15H21N.C14H17NOS.C14H19N.C14H20O.C13H17N3S.C12H18N2O.C12H16N2.C10H13N3.C10H15NO2.C9H12N4O2/c1-11(2)14-5-4-6-15-16(14)19-17(18-15)13-9-7-12(3)8-10-13;1-16(2,3)15-19-12-9-8-11(17)13(18)14(12)20(15)10-6-4-5-7-10;1-16(2,3)15-18-8-7-13(20-15)14-9-10-11(17)5-4-6-12(10)19-14;1-11-10-16-14(15(2,3)4)13(11)12-8-6-5-7-9-12;1-14(2,3)12-7-8-15-13-9-10(17(4)16)5-6-11(12)13;1-5-11-6-8-15-9-7-12(13(15)10-11)14(2,3)4;1-14(2,3)12-9-8-10-6-4-5-7-11(10)13(12)15;1-8-15-10(11-7-14-9(2)17-11)6-12(16-8)13(3,4)5;1-12(2,3)11-7-8-14(13-11)9-5-4-6-10(9)15;1-9-5-6-11-10(12(2,3)4)7-13-14(11)8-9;1-10(2,3)9-7-4-11-5-8(7)12-6-13-9;1-6-8(7(2)12)9(13-11-6)10(3,4)5;1-5-10-8(14-11-5)6-7(9(2,3)4)13-15-12-6/h7-11,14H,4-6H2,1-3H3;8-10H,4-7H2,1-3H3;4-9,19H,1-3H3;5-9,14,16H,10H2,1-4H3;5-9H,1-4H3;6-10H,5H2,1-4H3;4-7,12-13,15H,8-9H2,1-3H3;6-7H,1-5H3;7-9H,4-6H2,1-3H3;5-8H,1-4H3;4-6,9H,1-3H3;1-5H3;1-4H3
• InChIKey: GQQOIDPOZLLNGG-UHFFFAOYSA-N
• XLogP: 42.85
• TPSA: 387.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 11
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2894.05
LogP ≤ 5	42.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;1-tert-butyl-7-ethylindolizine;3-tert-butyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole;1-(5-tert-butyl-3-methyl-1,2-oxazol-4-yl)ethanone;2-tert-butyl-4-methyl-3-phenyl-2,5-dihydro-1H-pyrrole;3-tert-butyl-6-methylpyrazolo[1,5-a]pyridine;5-(6-tert-butyl-2-methylpyrimidin-4-yl)-2-methyl-1,3-thiazole;4-tert-butyl-7-methylsulfinylquinoline;2-(3-tert-butylpyrazol-1-yl)cyclopentan-1-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;4-tert-butyl-4H-pyrrolo[3,4-d]pyrimidine;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;2-(4-methylphenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole?

The IUPAC name of 2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;1-tert-butyl-7-ethylindolizine;3-tert-butyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole;1-(5-tert-butyl-3-methyl-1,2-oxazol-4-yl)ethanone;2-tert-butyl-4-methyl-3-phenyl-2,5-dihydro-1H-pyrrole;3-tert-butyl-6-methylpyrazolo[1,5-a]pyridine;5-(6-tert-butyl-2-methylpyrimidin-4-yl)-2-methyl-1,3-thiazole;4-tert-butyl-7-methylsulfinylquinoline;2-(3-tert-butylpyrazol-1-yl)cyclopentan-1-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;4-tert-butyl-4H-pyrrolo[3,4-d]pyrimidine;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;2-(4-methylphenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 158336541) is 2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;1-tert-butyl-7-ethylindolizine;3-tert-butyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole;1-(5-tert-butyl-3-methyl-1,2-oxazol-4-yl)ethanone;2-tert-butyl-4-methyl-3-phenyl-2,5-dihydro-1H-pyrrole;3-tert-butyl-6-methylpyrazolo[1,5-a]pyridine;5-(6-tert-butyl-2-methylpyrimidin-4-yl)-2-methyl-1,3-thiazole;4-tert-butyl-7-methylsulfinylquinoline;2-(3-tert-butylpyrazol-1-yl)cyclopentan-1-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;4-tert-butyl-4H-pyrrolo[3,4-d]pyrimidine;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;2-(4-methylphenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole.

What is the SMILES notation for 2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;1-tert-butyl-7-ethylindolizine;3-tert-butyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole;1-(5-tert-butyl-3-methyl-1,2-oxazol-4-yl)ethanone;2-tert-butyl-4-methyl-3-phenyl-2,5-dihydro-1H-pyrrole;3-tert-butyl-6-methylpyrazolo[1,5-a]pyridine;5-(6-tert-butyl-2-methylpyrimidin-4-yl)-2-methyl-1,3-thiazole;4-tert-butyl-7-methylsulfinylquinoline;2-(3-tert-butylpyrazol-1-yl)cyclopentan-1-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;4-tert-butyl-4H-pyrrolo[3,4-d]pyrimidine;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;2-(4-methylphenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole?

The canonical SMILES for 2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;1-tert-butyl-7-ethylindolizine;3-tert-butyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole;1-(5-tert-butyl-3-methyl-1,2-oxazol-4-yl)ethanone;2-tert-butyl-4-methyl-3-phenyl-2,5-dihydro-1H-pyrrole;3-tert-butyl-6-methylpyrazolo[1,5-a]pyridine;5-(6-tert-butyl-2-methylpyrimidin-4-yl)-2-methyl-1,3-thiazole;4-tert-butyl-7-methylsulfinylquinoline;2-(3-tert-butylpyrazol-1-yl)cyclopentan-1-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;4-tert-butyl-4H-pyrrolo[3,4-d]pyrimidine;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;2-(4-methylphenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole is CC(=O)c1c(C)noc1C(C)(C)C.CC(C)(C)C1CCc2ccccc2C1O.CC(C)(C)C1N=CN=C2C=NC=C21.CC(C)(C)c1ccn(C2CCCC2=O)n1.CC(C)(C)c1nc2ccc(F)c(F)c2n1C1CCCC1.CC(C)(C)c1nccc(-c2cc3c(F)cccc3[nH]2)n1.CC1=C(c2ccccc2)C(C(C)(C)C)NC1.CCc1ccn2ccc(C(C)(C)C)c2c1.CS(=O)c1ccc2c(C(C)(C)C)ccnc2c1.Cc1ccc(-c2nc3c(s2)C(C(C)C)CCC3)cc1.Cc1ccc2c(C(C)(C)C)cnn2c1.Cc1nc(-c2cnc(C)s2)cc(C(C)(C)C)n1.Cc1noc(-c2nonc2C(C)(C)C)n1.

What is the InChIKey of 2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;1-tert-butyl-7-ethylindolizine;3-tert-butyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole;1-(5-tert-butyl-3-methyl-1,2-oxazol-4-yl)ethanone;2-tert-butyl-4-methyl-3-phenyl-2,5-dihydro-1H-pyrrole;3-tert-butyl-6-methylpyrazolo[1,5-a]pyridine;5-(6-tert-butyl-2-methylpyrimidin-4-yl)-2-methyl-1,3-thiazole;4-tert-butyl-7-methylsulfinylquinoline;2-(3-tert-butylpyrazol-1-yl)cyclopentan-1-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;4-tert-butyl-4H-pyrrolo[3,4-d]pyrimidine;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;2-(4-methylphenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole?

The InChIKey is GQQOIDPOZLLNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS.C16H20F2N2.C16H16FN3.C15H21N.C14H17NOS.C14H19N.C14H20O.C13H17N3S.C12H18N2O.C12H16N2.C10H13N3.C10H15NO2.C9H12N4O2/c1-11(2)14-5-4-6-15-16(14)19-17(18-15)13-9-7-12(3)8-10-13;1-16(2,3)15-19-12-9-8-11(17)13(18)14(12)20(15)10-6-4-5-7-10;1-16(2,3)15-18-8-7-13(20-15)14-9-10-11(17)5-4-6-12(10)19-14;1-11-10-16-14(15(2,3)4)13(11)12-8-6-5-7-9-12;1-14(2,3)12-7-8-15-13-9-10(17(4)16)5-6-11(12)13;1-5-11-6-8-15-9-7-12(13(15)10-11)14(2,3)4;1-14(2,3)12-9-8-10-6-4-5-7-11(10)13(12)15;1-8-15-10(11-7-14-9(2)17-11)6-12(16-8)13(3,4)5;1-12(2,3)11-7-8-14(13-11)9-5-4-6-10(9)15;1-9-5-6-11-10(12(2,3)4)7-13-14(11)8-9;1-10(2,3)9-7-4-11-5-8(7)12-6-13-9;1-6-8(7(2)12)9(13-11-6)10(3,4)5;1-5-10-8(14-11-5)6-7(9(2,3)4)13-15-12-6/h7-11,14H,4-6H2,1-3H3;8-10H,4-7H2,1-3H3;4-9,19H,1-3H3;5-9,14,16H,10H2,1-4H3;5-9H,1-4H3;6-10H,5H2,1-4H3;4-7,12-13,15H,8-9H2,1-3H3;6-7H,1-5H3;7-9H,4-6H2,1-3H3;5-8H,1-4H3;4-6,9H,1-3H3;1-5H3;1-4H3.

What are the key properties of 2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;1-tert-butyl-7-ethylindolizine;3-tert-butyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole;1-(5-tert-butyl-3-methyl-1,2-oxazol-4-yl)ethanone;2-tert-butyl-4-methyl-3-phenyl-2,5-dihydro-1H-pyrrole;3-tert-butyl-6-methylpyrazolo[1,5-a]pyridine;5-(6-tert-butyl-2-methylpyrimidin-4-yl)-2-methyl-1,3-thiazole;4-tert-butyl-7-methylsulfinylquinoline;2-(3-tert-butylpyrazol-1-yl)cyclopentan-1-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;4-tert-butyl-4H-pyrrolo[3,4-d]pyrimidine;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;2-(4-methylphenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole?

2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;1-tert-butyl-7-ethylindolizine;3-tert-butyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole;1-(5-tert-butyl-3-methyl-1,2-oxazol-4-yl)ethanone;2-tert-butyl-4-methyl-3-phenyl-2,5-dihydro-1H-pyrrole;3-tert-butyl-6-methylpyrazolo[1,5-a]pyridine;5-(6-tert-butyl-2-methylpyrimidin-4-yl)-2-methyl-1,3-thiazole;4-tert-butyl-7-methylsulfinylquinoline;2-(3-tert-butylpyrazol-1-yl)cyclopentan-1-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;4-tert-butyl-4H-pyrrolo[3,4-d]pyrimidine;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;2-(4-methylphenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 2894.05 g/mol, XLogP of 42.85, 11 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;1-tert-butyl-7-ethylindolizine;3-tert-butyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole;1-(5-tert-butyl-3-methyl-1,2-oxazol-4-yl)ethanone;2-tert-butyl-4-methyl-3-phenyl-2,5-dihydro-1H-pyrrole;3-tert-butyl-6-methylpyrazolo[1,5-a]pyridine;5-(6-tert-butyl-2-methylpyrimidin-4-yl)-2-methyl-1,3-thiazole;4-tert-butyl-7-methylsulfinylquinoline;2-(3-tert-butylpyrazol-1-yl)cyclopentan-1-one;2-(2-tert-butylpyrimidin-4-yl)-4-fluoro-1H-indole;4-tert-butyl-4H-pyrrolo[3,4-d]pyrimidine;2-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-ol;2-(4-methylphenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 158336541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).