N-(2-methoxyethyl)-1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxamide;methyl 3-amino-4-(methylamino)benzoate;methyl 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylate;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid

C61H69N15O8S3 — CID 164988272

IUPACN-(2-methoxyethyl)-1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxamide;methyl 3-amino-4-(methylamino)benzoate;methyl 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylate;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid
SMILESCNc1ccc(C(=O)OC)cc1N.COC(=O)c1ccc2c(c1)nc(Nc1nc3c(s1)CCCC3)n2C.COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3c(s1)CCCC3)n2C.Cn1c(Nc2nc3c(s2)CCCC3)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C19H23N5O2S.C17H18N4O2S.C16H16N4O2S.C9H12N2O2/c1-24-15-8-7-12(17(25)20-9-10-26-2)11-14(15)21-18(24)23-19-22-13-5-3-4-6-16(13)27-19;1-21-13-8-7-10(15(22)23-2)9-12(13)18-16(21)20-17-19-11-5-3-4-6-14(11)24-17;1-20-12-7-6-9(14(21)22)8-11(12)17-15(20)19-16-18-10-4-2-3-5-13(10)23-16;1-11-8-4-3-6(5-7(8)10)9(12)13-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,20,25)(H,21,22,23);7-9H,3-6H2,1-2H3,(H,18,19,20);6-8H,2-5H2,1H3,(H,21,22)(H,17,18,19);3-5,11H,10H2,1-2H3
InChIKeyGMECJQPCESVQCR-UHFFFAOYSA-N
MW1236.52 g/mol
LogP10.91
Rot. Bonds14

About N-(2-methoxyethyl)-1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxamide;methyl 3-amino-4-(methylamino)benzoate;methyl 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylate;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid

N-(2-methoxyethyl)-1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxamide;methyl 3-amino-4-(methylamino)benzoate;methyl 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylate;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid (PubChem CID 164988272) has the molecular formula C61H69N15O8S3 and a molecular weight of 1236.52 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxamide;methyl 3-amino-4-(methylamino)benzoate;methyl 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylate;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxamide;methyl 3-amino-4-(methylamino)benzoate;methyl 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylate;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid
PubChem CID164988272
Molecular FormulaC61H69N15O8S3
Molecular Weight1236.52 g/mol
Exact Mass1235.46
IUPAC NameN-(2-methoxyethyl)-1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxamide;methyl 3-amino-4-(methylamino)benzoate;methyl 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylate;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid
SMILESCNc1ccc(C(=O)OC)cc1N.COC(=O)c1ccc2c(c1)nc(Nc1nc3c(s1)CCCC3)n2C.COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3c(s1)CCCC3)n2C.Cn1c(Nc2nc3c(s2)CCCC3)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C19H23N5O2S.C17H18N4O2S.C16H16N4O2S.C9H12N2O2/c1-24-15-8-7-12(17(25)20-9-10-26-2)11-14(15)21-18(24)23-19-22-13-5-3-4-6-16(13)27-19;1-21-13-8-7-10(15(22)23-2)9-12(13)18-16(21)20-17-19-11-5-3-4-6-14(11)24-17;1-20-12-7-6-9(14(21)22)8-11(12)17-15(20)19-16-18-10-4-2-3-5-13(10)23-16;1-11-8-4-3-6(5-7(8)10)9(12)13-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,20,25)(H,21,22,23);7-9H,3-6H2,1-2H3,(H,18,19,20);6-8H,2-5H2,1H3,(H,21,22)(H,17,18,19);3-5,11H,10H2,1-2H3
InChIKeyGMECJQPCESVQCR-UHFFFAOYSA-N
XLogP10.91
TPSA294.50 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001236.52
LogP ≤ 510.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze N-(2-methoxyethyl)-1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxamide;methyl 3-amino-4-(methylamino)benzoate;methyl 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylate;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

1-Methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 158930703
2-(2,3-Dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 161298339
methyl 1-butyl-2-[1-(3-methylbut-2-enyl)-2-oxo-3-(2-phenylethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-(3-propan-2-yl-2-sulfanylidene-1H-benzimidazol-4-yl)benzimidazole-5-carboxylate;methyl 1-cyclopentyl-2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-methoxyethyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate
CID 161771122
2-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-N-[2-(2-hydroxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide;2-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid;1-methyl-2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]benzimidazole-5-carboxylic acid;1-methyl-2-[[5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]benzimidazole-5-carboxylic acid
CID 165052237
Methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
CID 58217200
Methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate
CID 58217202
Methyl 1-cyclooctyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
CID 58217221
Methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
CID 58217226
Methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
CID 58217247
Methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
CID 58217253
Methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
CID 58217263
Methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
CID 58217269

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxamide;methyl 3-amino-4-(methylamino)benzoate;methyl 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylate;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid?
The IUPAC name of N-(2-methoxyethyl)-1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxamide;methyl 3-amino-4-(methylamino)benzoate;methyl 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylate;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid (CID 164988272) is N-(2-methoxyethyl)-1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxamide;methyl 3-amino-4-(methylamino)benzoate;methyl 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylate;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid.
What is the SMILES notation for N-(2-methoxyethyl)-1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxamide;methyl 3-amino-4-(methylamino)benzoate;methyl 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylate;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid?
The canonical SMILES for N-(2-methoxyethyl)-1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxamide;methyl 3-amino-4-(methylamino)benzoate;methyl 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylate;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid is CNc1ccc(C(=O)OC)cc1N.COC(=O)c1ccc2c(c1)nc(Nc1nc3c(s1)CCCC3)n2C.COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3c(s1)CCCC3)n2C.Cn1c(Nc2nc3c(s2)CCCC3)nc2cc(C(=O)O)ccc21.
What is the InChIKey of N-(2-methoxyethyl)-1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxamide;methyl 3-amino-4-(methylamino)benzoate;methyl 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylate;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid?
The InChIKey is GMECJQPCESVQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S.C17H18N4O2S.C16H16N4O2S.C9H12N2O2/c1-24-15-8-7-12(17(25)20-9-10-26-2)11-14(15)21-18(24)23-19-22-13-5-3-4-6-16(13)27-19;1-21-13-8-7-10(15(22)23-2)9-12(13)18-16(21)20-17-19-11-5-3-4-6-14(11)24-17;1-20-12-7-6-9(14(21)22)8-11(12)17-15(20)19-16-18-10-4-2-3-5-13(10)23-16;1-11-8-4-3-6(5-7(8)10)9(12)13-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,20,25)(H,21,22,23);7-9H,3-6H2,1-2H3,(H,18,19,20);6-8H,2-5H2,1H3,(H,21,22)(H,17,18,19);3-5,11H,10H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxamide;methyl 3-amino-4-(methylamino)benzoate;methyl 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylate;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid?
N-(2-methoxyethyl)-1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxamide;methyl 3-amino-4-(methylamino)benzoate;methyl 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylate;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid has a molecular weight of 1236.52 g/mol, XLogP of 10.91, 14 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxamide;methyl 3-amino-4-(methylamino)benzoate;methyl 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylate;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164988272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).