1-(1H-benzimidazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzothiazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzoxazol-2-yl)-2-methylpropan-1-one;ethane;1-imidazo[1,2-a]pyridin-2-yl-2-methylpropan-1-one;1-(2H-imidazo[1,2-b]pyridazin-4-ium-2-yl)-2-methylpropan-1-one;1-(3H-indol-2-yl)-2-methylpropan-1-one

C78H107N10O7S+ — CID 157293504

IUPAC1-(1H-benzimidazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzothiazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzoxazol-2-yl)-2-methylpropan-1-one;ethane;1-imidazo[1,2-a]pyridin-2-yl-2-methylpropan-1-one;1-(2H-imidazo[1,2-b]pyridazin-4-ium-2-yl)-2-methylpropan-1-one;1-(3H-indol-2-yl)-2-methylpropan-1-one
SMILESCC.CC.CC.CC.CC.CC.CC(C)C(=O)C1=Nc2ccccc2C1.CC(C)C(=O)C1C=[n+]2ncccc2=N1.CC(C)C(=O)c1cn2ccccc2n1.CC(C)C(=O)c1nc2ccccc2[nH]1.CC(C)C(=O)c1nc2ccccc2o1.CC(C)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C12H13NO.2C11H12N2O.C11H11NO2.C11H11NOS.C10H12N3O.6C2H6/c1-8(2)12(14)11-7-9-5-3-4-6-10(9)13-11;1-8(2)11(14)9-7-13-6-4-3-5-10(13)12-9;1-7(2)10(14)11-12-8-5-3-4-6-9(8)13-11;2*1-7(2)10(13)11-12-8-5-3-4-6-9(8)14-11;1-7(2)10(14)8-6-13-9(12-8)4-3-5-11-13;6*1-2/h3-6,8H,7H2,1-2H3;3-8H,1-2H3;3-7H,1-2H3,(H,12,13);2*3-7H,1-2H3;3-8H,1-2H3;6*1-2H3/q;;;;;+1;;;;;;
InChIKeyUWFNDSVYEXDCCO-UHFFFAOYSA-N
MW1328.84 g/mol
LogP18.68
Rot. Bonds12

About 1-(1H-benzimidazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzothiazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzoxazol-2-yl)-2-methylpropan-1-one;ethane;1-imidazo[1,2-a]pyridin-2-yl-2-methylpropan-1-one;1-(2H-imidazo[1,2-b]pyridazin-4-ium-2-yl)-2-methylpropan-1-one;1-(3H-indol-2-yl)-2-methylpropan-1-one

1-(1H-benzimidazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzothiazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzoxazol-2-yl)-2-methylpropan-1-one;ethane;1-imidazo[1,2-a]pyridin-2-yl-2-methylpropan-1-one;1-(2H-imidazo[1,2-b]pyridazin-4-ium-2-yl)-2-methylpropan-1-one;1-(3H-indol-2-yl)-2-methylpropan-1-one (PubChem CID 157293504) has the molecular formula C78H107N10O7S+ and a molecular weight of 1328.84 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzothiazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzoxazol-2-yl)-2-methylpropan-1-one;ethane;1-imidazo[1,2-a]pyridin-2-yl-2-methylpropan-1-one;1-(2H-imidazo[1,2-b]pyridazin-4-ium-2-yl)-2-methylpropan-1-one;1-(3H-indol-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzothiazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzoxazol-2-yl)-2-methylpropan-1-one;ethane;1-imidazo[1,2-a]pyridin-2-yl-2-methylpropan-1-one;1-(2H-imidazo[1,2-b]pyridazin-4-ium-2-yl)-2-methylpropan-1-one;1-(3H-indol-2-yl)-2-methylpropan-1-one
PubChem CID157293504
Molecular FormulaC78H107N10O7S+
Molecular Weight1328.84 g/mol
Exact Mass1327.80
IUPAC Name1-(1H-benzimidazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzothiazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzoxazol-2-yl)-2-methylpropan-1-one;ethane;1-imidazo[1,2-a]pyridin-2-yl-2-methylpropan-1-one;1-(2H-imidazo[1,2-b]pyridazin-4-ium-2-yl)-2-methylpropan-1-one;1-(3H-indol-2-yl)-2-methylpropan-1-one
SMILESCC.CC.CC.CC.CC.CC.CC(C)C(=O)C1=Nc2ccccc2C1.CC(C)C(=O)C1C=[n+]2ncccc2=N1.CC(C)C(=O)c1cn2ccccc2n1.CC(C)C(=O)c1nc2ccccc2[nH]1.CC(C)C(=O)c1nc2ccccc2o1.CC(C)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C12H13NO.2C11H12N2O.C11H11NO2.C11H11NOS.C10H12N3O.6C2H6/c1-8(2)12(14)11-7-9-5-3-4-6-10(9)13-11;1-8(2)11(14)9-7-13-6-4-3-5-10(13)12-9;1-7(2)10(14)11-12-8-5-3-4-6-9(8)13-11;2*1-7(2)10(13)11-12-8-5-3-4-6-9(8)14-11;1-7(2)10(14)8-6-13-9(12-8)4-3-5-11-13;6*1-2/h3-6,8H,7H2,1-2H3;3-8H,1-2H3;3-7H,1-2H3,(H,12,13);2*3-7H,1-2H3;3-8H,1-2H3;6*1-2H3/q;;;;;+1;;;;;;
InChIKeyUWFNDSVYEXDCCO-UHFFFAOYSA-N
XLogP18.68
TPSA230.83 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001328.84
LogP ≤ 518.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(1H-benzimidazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzothiazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzoxazol-2-yl)-2-methylpropan-1-one;ethane;1-imidazo[1,2-a]pyridin-2-yl-2-methylpropan-1-one;1-(2H-imidazo[1,2-b]pyridazin-4-ium-2-yl)-2-methylpropan-1-one;1-(3H-indol-2-yl)-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-cyclopropyl-1,3,4-thiadiazole;5-tert-butyl-3-cyclopropyl-1,2,4-thiadiazole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;tetrakis(5-tert-butyl-3-methyl-1,2,4-thiadiazole);2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenyl-1,3-thiazole;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 157130984
1H-benzimidazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzothiazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzoxazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazo[4,5-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-piperidin-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-pyrrol-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 158306259
dialuminum;diberyllium;tetrazinc;bis([2-(1,3-benzothiazol-2-yl)phenyl]-methylsulfonylazanide);bis(N-[2-(benzotriazol-2-yl)phenyl]-2,2,2-trifluoroethanimidate);bis([2-(1,3-benzoxazol-2-yl)phenyl]-pyrazin-2-ylazanide);bis([2-(1-phenylbenzimidazol-2-yl)phenyl]-(trifluoromethyl)azanide)
CID 159069487
2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-cyclopropyl-1,3,4-thiadiazole;5-tert-butyl-3-cyclopropyl-1,2,4-thiadiazole;2-tert-butyl-4-cyclopropyl-1,3-thiazole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);2-tert-butyl-5-methyl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-5-phenyl-1,3,4-thiadiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole;5-tert-butyl-3-(trifluoromethyl)-1,2,4-thiadiazole;2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole
CID 159932616
1H-benzimidazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzothiazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzoxazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-6-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazo[4,5-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-indol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 160673149
1H-benzimidazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzothiazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzoxazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-6-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazo[4,5-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-indol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;pyridin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 162116184
1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-1-[[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoyl]amino]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
CID 67488014
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;pteridine
CID 69691011
1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea;1-[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
CID 87418994
4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-1-[[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-[3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]methyl]piperazin-2-one
CID 90791856
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole
CID 136657836
2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141099588

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzothiazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzoxazol-2-yl)-2-methylpropan-1-one;ethane;1-imidazo[1,2-a]pyridin-2-yl-2-methylpropan-1-one;1-(2H-imidazo[1,2-b]pyridazin-4-ium-2-yl)-2-methylpropan-1-one;1-(3H-indol-2-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzothiazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzoxazol-2-yl)-2-methylpropan-1-one;ethane;1-imidazo[1,2-a]pyridin-2-yl-2-methylpropan-1-one;1-(2H-imidazo[1,2-b]pyridazin-4-ium-2-yl)-2-methylpropan-1-one;1-(3H-indol-2-yl)-2-methylpropan-1-one (CID 157293504) is 1-(1H-benzimidazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzothiazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzoxazol-2-yl)-2-methylpropan-1-one;ethane;1-imidazo[1,2-a]pyridin-2-yl-2-methylpropan-1-one;1-(2H-imidazo[1,2-b]pyridazin-4-ium-2-yl)-2-methylpropan-1-one;1-(3H-indol-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzothiazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzoxazol-2-yl)-2-methylpropan-1-one;ethane;1-imidazo[1,2-a]pyridin-2-yl-2-methylpropan-1-one;1-(2H-imidazo[1,2-b]pyridazin-4-ium-2-yl)-2-methylpropan-1-one;1-(3H-indol-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzothiazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzoxazol-2-yl)-2-methylpropan-1-one;ethane;1-imidazo[1,2-a]pyridin-2-yl-2-methylpropan-1-one;1-(2H-imidazo[1,2-b]pyridazin-4-ium-2-yl)-2-methylpropan-1-one;1-(3H-indol-2-yl)-2-methylpropan-1-one is CC.CC.CC.CC.CC.CC.CC(C)C(=O)C1=Nc2ccccc2C1.CC(C)C(=O)C1C=[n+]2ncccc2=N1.CC(C)C(=O)c1cn2ccccc2n1.CC(C)C(=O)c1nc2ccccc2[nH]1.CC(C)C(=O)c1nc2ccccc2o1.CC(C)C(=O)c1nc2ccccc2s1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzothiazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzoxazol-2-yl)-2-methylpropan-1-one;ethane;1-imidazo[1,2-a]pyridin-2-yl-2-methylpropan-1-one;1-(2H-imidazo[1,2-b]pyridazin-4-ium-2-yl)-2-methylpropan-1-one;1-(3H-indol-2-yl)-2-methylpropan-1-one?
The InChIKey is UWFNDSVYEXDCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO.2C11H12N2O.C11H11NO2.C11H11NOS.C10H12N3O.6C2H6/c1-8(2)12(14)11-7-9-5-3-4-6-10(9)13-11;1-8(2)11(14)9-7-13-6-4-3-5-10(13)12-9;1-7(2)10(14)11-12-8-5-3-4-6-9(8)13-11;2*1-7(2)10(13)11-12-8-5-3-4-6-9(8)14-11;1-7(2)10(14)8-6-13-9(12-8)4-3-5-11-13;6*1-2/h3-6,8H,7H2,1-2H3;3-8H,1-2H3;3-7H,1-2H3,(H,12,13);2*3-7H,1-2H3;3-8H,1-2H3;6*1-2H3/q;;;;;+1;;;;;;.
What are the key properties of 1-(1H-benzimidazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzothiazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzoxazol-2-yl)-2-methylpropan-1-one;ethane;1-imidazo[1,2-a]pyridin-2-yl-2-methylpropan-1-one;1-(2H-imidazo[1,2-b]pyridazin-4-ium-2-yl)-2-methylpropan-1-one;1-(3H-indol-2-yl)-2-methylpropan-1-one?
1-(1H-benzimidazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzothiazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzoxazol-2-yl)-2-methylpropan-1-one;ethane;1-imidazo[1,2-a]pyridin-2-yl-2-methylpropan-1-one;1-(2H-imidazo[1,2-b]pyridazin-4-ium-2-yl)-2-methylpropan-1-one;1-(3H-indol-2-yl)-2-methylpropan-1-one has a molecular weight of 1328.84 g/mol, XLogP of 18.68, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzothiazol-2-yl)-2-methylpropan-1-one;1-(1,3-benzoxazol-2-yl)-2-methylpropan-1-one;ethane;1-imidazo[1,2-a]pyridin-2-yl-2-methylpropan-1-one;1-(2H-imidazo[1,2-b]pyridazin-4-ium-2-yl)-2-methylpropan-1-one;1-(3H-indol-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 157293504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).