pentakis(N-tert-butyl-1,3-benzothiazol-2-amine);2-tert-butyl-1,3-benzothiazole;hexakis(N-tert-butyl-1,3-benzoxazol-2-amine);2-tert-butyl-1,3-benzoxazole;bis(N-tert-butyl-[1,3]oxazolo[5,4-b]pyridin-2-amine);2-tert-butyl-[1,3]oxazolo[5,4-b]pyridine;ethane;methane

C195H286N32O10S6 — CID 159184892

IUPACpentakis(N-tert-butyl-1,3-benzothiazol-2-amine);2-tert-butyl-1,3-benzothiazole;hexakis(N-tert-butyl-1,3-benzoxazol-2-amine);2-tert-butyl-1,3-benzoxazole;bis(N-tert-butyl-[1,3]oxazolo[5,4-b]pyridin-2-amine);2-tert-butyl-[1,3]oxazolo[5,4-b]pyridine;ethane;methane
SMILESC.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)Nc1nc2ccccc2o1.CC(C)(C)Nc1nc2ccccc2o1.CC(C)(C)Nc1nc2ccccc2o1.CC(C)(C)Nc1nc2ccccc2o1.CC(C)(C)Nc1nc2ccccc2o1.CC(C)(C)Nc1nc2ccccc2o1.CC(C)(C)Nc1nc2ccccc2s1.CC(C)(C)Nc1nc2ccccc2s1.CC(C)(C)Nc1nc2ccccc2s1.CC(C)(C)Nc1nc2ccccc2s1.CC(C)(C)Nc1nc2ccccc2s1.CC(C)(C)Nc1nc2cccnc2o1.CC(C)(C)Nc1nc2cccnc2o1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nc2cccnc2o1
InChIInChI=1S/6C11H14N2O.5C11H14N2S.C11H13NO.C11H13NS.2C10H13N3O.C10H12N2O.10C2H6.2CH4/c11*1-11(2,3)13-10-12-8-6-4-5-7-9(8)14-10;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;2*1-10(2,3)13-9-12-7-5-4-6-11-8(7)14-9;1-10(2,3)9-12-7-5-4-6-11-8(7)13-9;10*1-2;;/h11*4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;2*4-6H,1-3H3,(H,12,13);4-6H,1-3H3;10*1-2H3;2*1H4
InChIKeyKNJAEQKULVFCGR-UHFFFAOYSA-N
MW3431.05 g/mol
LogP61.40
Rot. Bonds13

About pentakis(N-tert-butyl-1,3-benzothiazol-2-amine);2-tert-butyl-1,3-benzothiazole;hexakis(N-tert-butyl-1,3-benzoxazol-2-amine);2-tert-butyl-1,3-benzoxazole;bis(N-tert-butyl-[1,3]oxazolo[5,4-b]pyridin-2-amine);2-tert-butyl-[1,3]oxazolo[5,4-b]pyridine;ethane;methane

pentakis(N-tert-butyl-1,3-benzothiazol-2-amine);2-tert-butyl-1,3-benzothiazole;hexakis(N-tert-butyl-1,3-benzoxazol-2-amine);2-tert-butyl-1,3-benzoxazole;bis(N-tert-butyl-[1,3]oxazolo[5,4-b]pyridin-2-amine);2-tert-butyl-[1,3]oxazolo[5,4-b]pyridine;ethane;methane (PubChem CID 159184892) has the molecular formula C195H286N32O10S6 and a molecular weight of 3431.05 g/mol. Its IUPAC name is pentakis(N-tert-butyl-1,3-benzothiazol-2-amine);2-tert-butyl-1,3-benzothiazole;hexakis(N-tert-butyl-1,3-benzoxazol-2-amine);2-tert-butyl-1,3-benzoxazole;bis(N-tert-butyl-[1,3]oxazolo[5,4-b]pyridin-2-amine);2-tert-butyl-[1,3]oxazolo[5,4-b]pyridine;ethane;methane.

Molecular Properties

Compound Namepentakis(N-tert-butyl-1,3-benzothiazol-2-amine);2-tert-butyl-1,3-benzothiazole;hexakis(N-tert-butyl-1,3-benzoxazol-2-amine);2-tert-butyl-1,3-benzoxazole;bis(N-tert-butyl-[1,3]oxazolo[5,4-b]pyridin-2-amine);2-tert-butyl-[1,3]oxazolo[5,4-b]pyridine;ethane;methane
PubChem CID159184892
Molecular FormulaC195H286N32O10S6
Molecular Weight3431.05 g/mol
Exact Mass3428.12
IUPAC Namepentakis(N-tert-butyl-1,3-benzothiazol-2-amine);2-tert-butyl-1,3-benzothiazole;hexakis(N-tert-butyl-1,3-benzoxazol-2-amine);2-tert-butyl-1,3-benzoxazole;bis(N-tert-butyl-[1,3]oxazolo[5,4-b]pyridin-2-amine);2-tert-butyl-[1,3]oxazolo[5,4-b]pyridine;ethane;methane
SMILESC.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)Nc1nc2ccccc2o1.CC(C)(C)Nc1nc2ccccc2o1.CC(C)(C)Nc1nc2ccccc2o1.CC(C)(C)Nc1nc2ccccc2o1.CC(C)(C)Nc1nc2ccccc2o1.CC(C)(C)Nc1nc2ccccc2o1.CC(C)(C)Nc1nc2ccccc2s1.CC(C)(C)Nc1nc2ccccc2s1.CC(C)(C)Nc1nc2ccccc2s1.CC(C)(C)Nc1nc2ccccc2s1.CC(C)(C)Nc1nc2ccccc2s1.CC(C)(C)Nc1nc2cccnc2o1.CC(C)(C)Nc1nc2cccnc2o1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nc2cccnc2o1
InChIInChI=1S/6C11H14N2O.5C11H14N2S.C11H13NO.C11H13NS.2C10H13N3O.C10H12N2O.10C2H6.2CH4/c11*1-11(2,3)13-10-12-8-6-4-5-7-9(8)14-10;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;2*1-10(2,3)13-9-12-7-5-4-6-11-8(7)14-9;1-10(2,3)9-12-7-5-4-6-11-8(7)13-9;10*1-2;;/h11*4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;2*4-6H,1-3H3,(H,12,13);4-6H,1-3H3;10*1-2H3;2*1H4
InChIKeyKNJAEQKULVFCGR-UHFFFAOYSA-N
XLogP61.40
TPSA532.70 Ų
H-Bond Donors13
H-Bond Acceptors48
Rotatable Bonds13
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003431.05
LogP ≤ 561.40
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1048

Analyze pentakis(N-tert-butyl-1,3-benzothiazol-2-amine);2-tert-butyl-1,3-benzothiazole;hexakis(N-tert-butyl-1,3-benzoxazol-2-amine);2-tert-butyl-1,3-benzoxazole;bis(N-tert-butyl-[1,3]oxazolo[5,4-b]pyridin-2-amine);2-tert-butyl-[1,3]oxazolo[5,4-b]pyridine;ethane;methane with MolForge

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Related Compounds

N-[1-(1,3-benzothiazol-2-yloxy)propyl]-4-(trifluoromethyl)aniline;N-[1-(1,3-benzoxazol-2-yloxy)propyl]-4-(trifluoromethyl)aniline;N-[1-(1,3-benzoxazol-2-ylsulfanyl)propyl]-4-(trifluoromethyl)aniline;N-(1-pyrazin-2-yloxypropyl)-4-(trifluoromethyl)aniline;N-(1-pyridin-2-yloxypropyl)-4-(trifluoromethyl)aniline;N-(1-pyrimidin-2-ylsulfanylpropyl)-4-(trifluoromethyl)aniline;N-[1-(1,3-thiazol-2-ylsulfanyl)propyl]-4-(trifluoromethyl)aniline
CID 158005238
N-(1,3-benzothiazol-2-ylmethyl)-1-[6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;[6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanamine;1-[6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine;[6-[N-(1,3-benzoxazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanol;2-[[2-[N-(1,3-benzoxazol-2-ylmethyl)-C-methylcarbonimidoyl]-4-pyridinyl]oxy]-N,N-dimethylethanamine;N-methyl-2-[2-[(1-pyridin-2-ylethylideneamino)methyl]benzimidazol-1-yl]ethanamine;1-pyridin-2-yl-N-([1,3]thiazolo[5,4-c]pyridin-2-ylmethyl)ethanimine
CID 157054867
2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione
CID 157074433
Bis(2,3-dimethylimidazo[1,2-a]pyridine);ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1,3-oxazole;2-methyl-1,3-thiazole;3,4,5-trimethyl-1,2,4-triazole
CID 157088291
1,2-Dimethylbenzimidazole;2,3-dimethylimidazo[4,5-b]pyridine;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-[1,3]oxazolo[5,4-b]pyridine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyltriazolo[4,5-b]pyridine;2-methyltriazolo[4,5-d]pyrimidine
CID 157338423
2,3-Dimethylimidazo[1,2-a]pyridine;bis(2,3-dimethylimidazo[4,5-b]pyridine);ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-[1,3]oxazolo[4,5-b]pyridine;2-methyl-[1,3]thiazolo[4,5-b]pyridine
CID 157360441
2-Tert-butyl-1,3-benzothiazole;2-tert-butyl-[1,3]oxazolo[4,5-b]pyridine;2-tert-butyl-1-phenylbenzimidazole;2-tert-butyl-1-phenylimidazo[4,5-b]pyridine;2-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;methane
CID 157503631
(5E)-5-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[2-[methyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 157735295
3-Methyl-1,10,14-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4,6,8,11,13(18),14,16-octaene;3-oxa-1,14-diaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene;3-phenyl-1,3,14-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene;3-thia-1,14-diaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene
CID 157904919
2-[4-[5-[4-(1,3-benzothiazol-2-yl)-3-[[9-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]pyrazin-2-yl]-2-[[9-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-3-id-1-yl]-1,3-benzothiazole;2-[4-[5-[4-(1,3-benzoxazol-2-yl)-3-[[9-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]pyrazin-2-yl]-2-[[9-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-3-id-1-yl]-1,3-benzoxazole;bis(palladium(2+));bis(platinum(2+))
CID 157927483
2-[4-[5-[4-(1,3-benzothiazol-2-yl)-3-[[9-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]pyrazin-2-yl]-2-[[9-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-3-id-1-yl]-1,3-benzothiazole;2-[4-[5-[4-(1,3-benzoxazol-2-yl)-3-[[9-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]pyrazin-2-yl]-2-[[9-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-3-id-1-yl]-1,3-benzoxazole;2-[2-(1-methylbenzimidazol-2-yl)-5-[5-[4-(1-methylbenzimidazol-2-yl)-3-[[9-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]pyrazin-2-yl]benzene-6-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;2-[2-(1-methylindol-2-yl)-5-[5-[4-(1-methylindol-2-yl)-3-[[9-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]pyrazin-2-yl]benzene-6-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;octakis(platinum(2+))
CID 157975775
4-[4-[3-(1,3-benzothiazol-2-ylamino)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[3-[1,3-benzothiazol-2-yl(ethyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[3-[1,3-benzothiazol-2-yl(methyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[3-(1,3-benzoxazol-2-ylamino)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[3-[bis(1,3-benzothiazol-2-yl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[3-[(1-ethylbenzimidazol-2-yl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[4-[3-[(1-methylbenzimidazol-2-yl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide;molecular hydrogen
CID 157999656

Frequently Asked Questions

What is the IUPAC name of pentakis(N-tert-butyl-1,3-benzothiazol-2-amine);2-tert-butyl-1,3-benzothiazole;hexakis(N-tert-butyl-1,3-benzoxazol-2-amine);2-tert-butyl-1,3-benzoxazole;bis(N-tert-butyl-[1,3]oxazolo[5,4-b]pyridin-2-amine);2-tert-butyl-[1,3]oxazolo[5,4-b]pyridine;ethane;methane?
The IUPAC name of pentakis(N-tert-butyl-1,3-benzothiazol-2-amine);2-tert-butyl-1,3-benzothiazole;hexakis(N-tert-butyl-1,3-benzoxazol-2-amine);2-tert-butyl-1,3-benzoxazole;bis(N-tert-butyl-[1,3]oxazolo[5,4-b]pyridin-2-amine);2-tert-butyl-[1,3]oxazolo[5,4-b]pyridine;ethane;methane (CID 159184892) is pentakis(N-tert-butyl-1,3-benzothiazol-2-amine);2-tert-butyl-1,3-benzothiazole;hexakis(N-tert-butyl-1,3-benzoxazol-2-amine);2-tert-butyl-1,3-benzoxazole;bis(N-tert-butyl-[1,3]oxazolo[5,4-b]pyridin-2-amine);2-tert-butyl-[1,3]oxazolo[5,4-b]pyridine;ethane;methane.
What is the SMILES notation for pentakis(N-tert-butyl-1,3-benzothiazol-2-amine);2-tert-butyl-1,3-benzothiazole;hexakis(N-tert-butyl-1,3-benzoxazol-2-amine);2-tert-butyl-1,3-benzoxazole;bis(N-tert-butyl-[1,3]oxazolo[5,4-b]pyridin-2-amine);2-tert-butyl-[1,3]oxazolo[5,4-b]pyridine;ethane;methane?
The canonical SMILES for pentakis(N-tert-butyl-1,3-benzothiazol-2-amine);2-tert-butyl-1,3-benzothiazole;hexakis(N-tert-butyl-1,3-benzoxazol-2-amine);2-tert-butyl-1,3-benzoxazole;bis(N-tert-butyl-[1,3]oxazolo[5,4-b]pyridin-2-amine);2-tert-butyl-[1,3]oxazolo[5,4-b]pyridine;ethane;methane is C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)Nc1nc2ccccc2o1.CC(C)(C)Nc1nc2ccccc2o1.CC(C)(C)Nc1nc2ccccc2o1.CC(C)(C)Nc1nc2ccccc2o1.CC(C)(C)Nc1nc2ccccc2o1.CC(C)(C)Nc1nc2ccccc2o1.CC(C)(C)Nc1nc2ccccc2s1.CC(C)(C)Nc1nc2ccccc2s1.CC(C)(C)Nc1nc2ccccc2s1.CC(C)(C)Nc1nc2ccccc2s1.CC(C)(C)Nc1nc2ccccc2s1.CC(C)(C)Nc1nc2cccnc2o1.CC(C)(C)Nc1nc2cccnc2o1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nc2cccnc2o1.
What is the InChIKey of pentakis(N-tert-butyl-1,3-benzothiazol-2-amine);2-tert-butyl-1,3-benzothiazole;hexakis(N-tert-butyl-1,3-benzoxazol-2-amine);2-tert-butyl-1,3-benzoxazole;bis(N-tert-butyl-[1,3]oxazolo[5,4-b]pyridin-2-amine);2-tert-butyl-[1,3]oxazolo[5,4-b]pyridine;ethane;methane?
The InChIKey is KNJAEQKULVFCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/6C11H14N2O.5C11H14N2S.C11H13NO.C11H13NS.2C10H13N3O.C10H12N2O.10C2H6.2CH4/c11*1-11(2,3)13-10-12-8-6-4-5-7-9(8)14-10;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;2*1-10(2,3)13-9-12-7-5-4-6-11-8(7)14-9;1-10(2,3)9-12-7-5-4-6-11-8(7)13-9;10*1-2;;/h11*4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;2*4-6H,1-3H3,(H,12,13);4-6H,1-3H3;10*1-2H3;2*1H4.
What are the key properties of pentakis(N-tert-butyl-1,3-benzothiazol-2-amine);2-tert-butyl-1,3-benzothiazole;hexakis(N-tert-butyl-1,3-benzoxazol-2-amine);2-tert-butyl-1,3-benzoxazole;bis(N-tert-butyl-[1,3]oxazolo[5,4-b]pyridin-2-amine);2-tert-butyl-[1,3]oxazolo[5,4-b]pyridine;ethane;methane?
pentakis(N-tert-butyl-1,3-benzothiazol-2-amine);2-tert-butyl-1,3-benzothiazole;hexakis(N-tert-butyl-1,3-benzoxazol-2-amine);2-tert-butyl-1,3-benzoxazole;bis(N-tert-butyl-[1,3]oxazolo[5,4-b]pyridin-2-amine);2-tert-butyl-[1,3]oxazolo[5,4-b]pyridine;ethane;methane has a molecular weight of 3431.05 g/mol, XLogP of 61.40, 13 rotatable bonds, 13 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(N-tert-butyl-1,3-benzothiazol-2-amine);2-tert-butyl-1,3-benzothiazole;hexakis(N-tert-butyl-1,3-benzoxazol-2-amine);2-tert-butyl-1,3-benzoxazole;bis(N-tert-butyl-[1,3]oxazolo[5,4-b]pyridin-2-amine);2-tert-butyl-[1,3]oxazolo[5,4-b]pyridine;ethane;methane is sourced from PubChem (CID 159184892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).