N,N-diethyl-2-propan-2-yl-3H-benzimidazole-5-sulfonamide;4,6-difluoro-2-propan-2-yl-1,3-benzothiazole;7-methoxy-2-propan-2-yl-1,3-benzothiazole;N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole

C69H83F2N9O8S7 — CID 167674334

IUPACN,N-diethyl-2-propan-2-yl-3H-benzimidazole-5-sulfonamide;4,6-difluoro-2-propan-2-yl-1,3-benzothiazole;7-methoxy-2-propan-2-yl-1,3-benzothiazole;N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
SMILESCC(C)c1nc(-c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)cs1.CC(C)c1nc2c(F)cc(F)cc2s1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.CCN(CC)S(=O)(=O)c1ccc2nc(C(C)C)[nH]c2c1.COc1cccc2nc(C(C)C)sc12
InChIInChI=1S/C14H21N3O2S.C14H18N2O4S3.C11H13NOS.C10H9F2NS.C10H11NO.C10H11NS/c1-5-17(6-2)20(18,19)11-7-8-12-13(9-11)16-14(15-12)10(3)4;1-10(2)14-15-13(9-21-14)11-6-5-7-12(8-11)16(22(3,17)18)23(4,19)20;1-7(2)11-12-8-5-4-6-9(13-3)10(8)14-11;1-5(2)10-13-9-7(12)3-6(11)4-8(9)14-10;2*1-7(2)10-11-8-5-3-4-6-9(8)12-10/h7-10H,5-6H2,1-4H3,(H,15,16);5-10H,1-4H3;4-7H,1-3H3;3-5H,1-2H3;2*3-7H,1-2H3
InChIKeyUPBLRJYJFWPIAU-UHFFFAOYSA-N
MW1428.94 g/mol
LogP18.87
Rot. Bonds15

About N,N-diethyl-2-propan-2-yl-3H-benzimidazole-5-sulfonamide;4,6-difluoro-2-propan-2-yl-1,3-benzothiazole;7-methoxy-2-propan-2-yl-1,3-benzothiazole;N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole

N,N-diethyl-2-propan-2-yl-3H-benzimidazole-5-sulfonamide;4,6-difluoro-2-propan-2-yl-1,3-benzothiazole;7-methoxy-2-propan-2-yl-1,3-benzothiazole;N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole (PubChem CID 167674334) has the molecular formula C69H83F2N9O8S7 and a molecular weight of 1428.94 g/mol. Its IUPAC name is N,N-diethyl-2-propan-2-yl-3H-benzimidazole-5-sulfonamide;4,6-difluoro-2-propan-2-yl-1,3-benzothiazole;7-methoxy-2-propan-2-yl-1,3-benzothiazole;N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound NameN,N-diethyl-2-propan-2-yl-3H-benzimidazole-5-sulfonamide;4,6-difluoro-2-propan-2-yl-1,3-benzothiazole;7-methoxy-2-propan-2-yl-1,3-benzothiazole;N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
PubChem CID167674334
Molecular FormulaC69H83F2N9O8S7
Molecular Weight1428.94 g/mol
Exact Mass1427.44
IUPAC NameN,N-diethyl-2-propan-2-yl-3H-benzimidazole-5-sulfonamide;4,6-difluoro-2-propan-2-yl-1,3-benzothiazole;7-methoxy-2-propan-2-yl-1,3-benzothiazole;N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
SMILESCC(C)c1nc(-c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)cs1.CC(C)c1nc2c(F)cc(F)cc2s1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.CCN(CC)S(=O)(=O)c1ccc2nc(C(C)C)[nH]c2c1.COc1cccc2nc(C(C)C)sc12
InChIInChI=1S/C14H21N3O2S.C14H18N2O4S3.C11H13NOS.C10H9F2NS.C10H11NO.C10H11NS/c1-5-17(6-2)20(18,19)11-7-8-12-13(9-11)16-14(15-12)10(3)4;1-10(2)14-15-13(9-21-14)11-6-5-7-12(8-11)16(22(3,17)18)23(4,19)20;1-7(2)11-12-8-5-4-6-9(13-3)10(8)14-11;1-5(2)10-13-9-7(12)3-6(11)4-8(9)14-10;2*1-7(2)10-11-8-5-3-4-6-9(8)12-10/h7-10H,5-6H2,1-4H3,(H,15,16);5-10H,1-4H3;4-7H,1-3H3;3-5H,1-2H3;2*3-7H,1-2H3
InChIKeyUPBLRJYJFWPIAU-UHFFFAOYSA-N
XLogP18.87
TPSA224.40 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001428.94
LogP ≤ 518.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze N,N-diethyl-2-propan-2-yl-3H-benzimidazole-5-sulfonamide;4,6-difluoro-2-propan-2-yl-1,3-benzothiazole;7-methoxy-2-propan-2-yl-1,3-benzothiazole;N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole with MolForge

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Related Compounds

3-[2-[(Z,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate
CID 136091932
(2R,3R,4R)-5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-5-(1,3-benzoxazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[6-[(dimethylamino)methyl]-3-methyl-1H-benzimidazol-3-ium-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide
CID 157439641
2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;2-methyl-6-[[2-(4-methylphenyl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole;2-methyl-6-[2-(3-methylphenyl)-1,3-benzothiazol-6-yl]-1,3-benzothiazole;2-methyl-6-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]-1,3-benzothiazole;2-methyl-6-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]-1,3-benzoxazole;2-methyl-6-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]-1,3-benzoxazole
CID 158093267
(2R,3R,4R)-5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-5-(1,3-benzoxazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[5-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide
CID 158237383
6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzoxazole;1,3-dihydrobenzimidazole-2-thione;6-fluoro-3H-1,3-benzothiazole-2-thione;4-fluoro-2-methyl-1,3-benzothiazole;1-fluoro-4-propylbenzene;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;7-methyl-3H-1,3-benzothiazole-2-thione
CID 158512175
2-methyl-6-[[2-(3-methylphenyl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole;2-methyl-6-[[2-(4-methylphenyl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole;2-methyl-6-[2-(3-methylphenyl)-1,3-benzothiazol-6-yl]-1,3-benzothiazole;2-methyl-6-[[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]sulfonyl]-1,3-benzothiazole;2-methyl-5-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole;2-methyl-5-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 158813799
2-methyl-6-[[2-(3-methylphenyl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole;2-methyl-6-[[2-(4-methylphenyl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole;2-methyl-6-[2-(3-methylphenyl)-1,3-benzothiazol-6-yl]-1,3-benzothiazole;2-methyl-6-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]-1,3-benzothiazole;2-methyl-6-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]-1,3-benzoxazole;2-methyl-6-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]-1,3-benzoxazole;2-methyl-5-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole;2-methyl-5-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 161126950
4-tert-butyl-2-propan-2-yl-1,3-thiazole;4-(4-chlorophenyl)-2-propan-2-yl-1,3-thiazole;5-chloro-2-propan-2-yl-1,3-thiazole;4-(5-chlorothiophen-2-yl)-2-propan-2-yl-1,3-thiazole;N,N-diethyl-2-propan-2-yl-3H-benzimidazole-5-sulfonamide;4,6-difluoro-2-propan-2-yl-1,3-benzothiazole;4-(4-methoxyphenyl)-2-propan-2-yl-1,3-thiazole;7-methoxy-2-propan-2-yl-1,3-benzothiazole;N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;1-propan-2-yl-2,3-dihydroindole;4-(2-propan-2-yl-1,3-thiazol-4-yl)benzonitrile
CID 167674049
4-tert-butyl-2-propan-2-yl-1,3-thiazole;4-(4-chlorophenyl)-2-propan-2-yl-1,3-thiazole;5-chloro-2-propan-2-yl-1,3-thiazole;4-(5-chlorothiophen-2-yl)-2-propan-2-yl-1,3-thiazole;N,N-diethyl-2-propan-2-yl-3H-benzimidazole-5-sulfonamide;4,6-difluoro-2-propan-2-yl-1,3-benzothiazole;4-(4-methoxyphenyl)-2-propan-2-yl-1,3-thiazole;7-methoxy-2-propan-2-yl-1,3-benzothiazole;N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;4-(2-propan-2-yl-1,3-thiazol-4-yl)benzonitrile
CID 167685744
3-[2-[3-[5-(1,3-Benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-yl]propane-1-sulfonate
CID 4549742
3-[(2E)-2-[(E)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-yl]propane-1-sulfonate
CID 6147074

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-propan-2-yl-3H-benzimidazole-5-sulfonamide;4,6-difluoro-2-propan-2-yl-1,3-benzothiazole;7-methoxy-2-propan-2-yl-1,3-benzothiazole;N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole?
The IUPAC name of N,N-diethyl-2-propan-2-yl-3H-benzimidazole-5-sulfonamide;4,6-difluoro-2-propan-2-yl-1,3-benzothiazole;7-methoxy-2-propan-2-yl-1,3-benzothiazole;N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole (CID 167674334) is N,N-diethyl-2-propan-2-yl-3H-benzimidazole-5-sulfonamide;4,6-difluoro-2-propan-2-yl-1,3-benzothiazole;7-methoxy-2-propan-2-yl-1,3-benzothiazole;N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole.
What is the SMILES notation for N,N-diethyl-2-propan-2-yl-3H-benzimidazole-5-sulfonamide;4,6-difluoro-2-propan-2-yl-1,3-benzothiazole;7-methoxy-2-propan-2-yl-1,3-benzothiazole;N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole?
The canonical SMILES for N,N-diethyl-2-propan-2-yl-3H-benzimidazole-5-sulfonamide;4,6-difluoro-2-propan-2-yl-1,3-benzothiazole;7-methoxy-2-propan-2-yl-1,3-benzothiazole;N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole is CC(C)c1nc(-c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)cs1.CC(C)c1nc2c(F)cc(F)cc2s1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.CCN(CC)S(=O)(=O)c1ccc2nc(C(C)C)[nH]c2c1.COc1cccc2nc(C(C)C)sc12.
What is the InChIKey of N,N-diethyl-2-propan-2-yl-3H-benzimidazole-5-sulfonamide;4,6-difluoro-2-propan-2-yl-1,3-benzothiazole;7-methoxy-2-propan-2-yl-1,3-benzothiazole;N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole?
The InChIKey is UPBLRJYJFWPIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S.C14H18N2O4S3.C11H13NOS.C10H9F2NS.C10H11NO.C10H11NS/c1-5-17(6-2)20(18,19)11-7-8-12-13(9-11)16-14(15-12)10(3)4;1-10(2)14-15-13(9-21-14)11-6-5-7-12(8-11)16(22(3,17)18)23(4,19)20;1-7(2)11-12-8-5-4-6-9(13-3)10(8)14-11;1-5(2)10-13-9-7(12)3-6(11)4-8(9)14-10;2*1-7(2)10-11-8-5-3-4-6-9(8)12-10/h7-10H,5-6H2,1-4H3,(H,15,16);5-10H,1-4H3;4-7H,1-3H3;3-5H,1-2H3;2*3-7H,1-2H3.
What are the key properties of N,N-diethyl-2-propan-2-yl-3H-benzimidazole-5-sulfonamide;4,6-difluoro-2-propan-2-yl-1,3-benzothiazole;7-methoxy-2-propan-2-yl-1,3-benzothiazole;N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole?
N,N-diethyl-2-propan-2-yl-3H-benzimidazole-5-sulfonamide;4,6-difluoro-2-propan-2-yl-1,3-benzothiazole;7-methoxy-2-propan-2-yl-1,3-benzothiazole;N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole has a molecular weight of 1428.94 g/mol, XLogP of 18.87, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-propan-2-yl-3H-benzimidazole-5-sulfonamide;4,6-difluoro-2-propan-2-yl-1,3-benzothiazole;7-methoxy-2-propan-2-yl-1,3-benzothiazole;N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 167674334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).