1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole;2-(4-fluorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;methane — IUPAC name, SMILES, InChIKey & properties

Name: 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole;2-(4-fluorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;methane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole;2-(4-fluorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;methane

1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole;2-(4-fluorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;methane (PubChem CID 158411121) has the molecular formula C101H138F6N10O7S2 and a molecular weight of 1782.40 g/mol. Its IUPAC name is 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole;2-(4-fluorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;methane.

Molecular Properties

Compound Name	1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole;2-(4-fluorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;methane
PubChem CID	158411121
Molecular Formula	C101H138F6N10O7S2
Molecular Weight	1782.40 g/mol
Exact Mass	1781.01
IUPAC Name	1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole;2-(4-fluorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;methane
SMILES	C.CC(C)(C)C12CCCC1C2.CC(C)(C)c1cc2c(cc1F)OC(F)(F)O2.CC(C)(C)c1nc2ccc(F)c(F)c2n1C1CCCC1.CC(C)C1CCCc2nc(-c3ccc(F)cc3)sc21.CC1CC(=O)NN1c1ncccc1C(C)(C)C.CC1CC1c1cc(C(C)(C)C)on1.CS(=O)c1ccc2c(C(C)(C)C)ccnc2c1.Cc1noc(C(C)(C)C)c1C(N)=O
InChI	InChI=1S/C16H20F2N2.C16H18FNS.C14H17NOS.C13H19N3O.C11H11F3O2.C11H17NO.C10H18.C9H14N2O2.CH4/c1-16(2,3)15-19-12-9-8-11(17)13(18)14(12)20(15)10-6-4-5-7-10;1-10(2)13-4-3-5-14-15(13)19-16(18-14)11-6-8-12(17)9-7-11;1-14(2,3)12-7-8-15-13-9-10(17(4)16)5-6-11(12)13;1-9-8-11(17)15-16(9)12-10(13(2,3)4)6-5-7-14-12;1-10(2,3)6-4-8-9(5-7(6)12)16-11(13,14)15-8;1-7-5-8(7)9-6-10(13-12-9)11(2,3)4;1-9(2,3)10-6-4-5-8(10)7-10;1-5-6(8(10)12)7(13-11-5)9(2,3)4;/h8-10H,4-7H2,1-3H3;6-10,13H,3-5H2,1-2H3;5-9H,1-4H3;5-7,9H,8H2,1-4H3,(H,15,17);4-5H,1-3H3;6-8H,5H2,1-4H3;8H,4-7H2,1-3H3;1-4H3,(H2,10,12);1H4
InChIKey	GZIAXTADIWZLCT-UHFFFAOYSA-N
XLogP	26.81
TPSA	219.51 Å²
H-Bond Donors	2
H-Bond Acceptors	16
Rotatable Bonds	7
Heavy Atoms	126
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1782.40
LogP ≤ 5	26.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Analyze 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole;2-(4-fluorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole;2-(4-fluorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;methane?

The IUPAC name of 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole;2-(4-fluorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;methane (CID 158411121) is 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole;2-(4-fluorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;methane.

What is the SMILES notation for 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole;2-(4-fluorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;methane?

The canonical SMILES for 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole;2-(4-fluorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;methane is C.CC(C)(C)C12CCCC1C2.CC(C)(C)c1cc2c(cc1F)OC(F)(F)O2.CC(C)(C)c1nc2ccc(F)c(F)c2n1C1CCCC1.CC(C)C1CCCc2nc(-c3ccc(F)cc3)sc21.CC1CC(=O)NN1c1ncccc1C(C)(C)C.CC1CC1c1cc(C(C)(C)C)on1.CS(=O)c1ccc2c(C(C)(C)C)ccnc2c1.Cc1noc(C(C)(C)C)c1C(N)=O.

What is the InChIKey of 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole;2-(4-fluorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;methane?

The InChIKey is GZIAXTADIWZLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2.C16H18FNS.C14H17NOS.C13H19N3O.C11H11F3O2.C11H17NO.C10H18.C9H14N2O2.CH4/c1-16(2,3)15-19-12-9-8-11(17)13(18)14(12)20(15)10-6-4-5-7-10;1-10(2)13-4-3-5-14-15(13)19-16(18-14)11-6-8-12(17)9-7-11;1-14(2,3)12-7-8-15-13-9-10(17(4)16)5-6-11(12)13;1-9-8-11(17)15-16(9)12-10(13(2,3)4)6-5-7-14-12;1-10(2,3)6-4-8-9(5-7(6)12)16-11(13,14)15-8;1-7-5-8(7)9-6-10(13-12-9)11(2,3)4;1-9(2,3)10-6-4-5-8(10)7-10;1-5-6(8(10)12)7(13-11-5)9(2,3)4;/h8-10H,4-7H2,1-3H3;6-10,13H,3-5H2,1-2H3;5-9H,1-4H3;5-7,9H,8H2,1-4H3,(H,15,17);4-5H,1-3H3;6-8H,5H2,1-4H3;8H,4-7H2,1-3H3;1-4H3,(H2,10,12);1H4.

What are the key properties of 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole;2-(4-fluorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;methane?

Where does this data come from?

All data for 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole;2-(4-fluorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;methane is sourced from PubChem (CID 158411121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).