N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid

C36H41N9O5S2 — CID 165024285

IUPACN-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid
SMILESCC1CCc2nc(Nc3nc4cc(C(=O)NOCCO)ccc4n3C)sc2C1.CC1CCc2nc(Nc3nc4cc(C(=O)O)ccc4n3C)sc2C1
InChIInChI=1S/C19H23N5O3S.C17H18N4O2S/c1-11-3-5-13-16(9-11)28-19(21-13)22-18-20-14-10-12(4-6-15(14)24(18)2)17(26)23-27-8-7-25;1-9-3-5-11-14(7-9)24-17(19-11)20-16-18-12-8-10(15(22)23)4-6-13(12)21(16)2/h4,6,10-11,25H,3,5,7-9H2,1-2H3,(H,23,26)(H,20,21,22);4,6,8-9H,3,5,7H2,1-2H3,(H,22,23)(H,18,19,20)
InChIKeyLQETZNSGCOJSGA-UHFFFAOYSA-N
MW743.92 g/mol
LogP6.15
Rot. Bonds9

About N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid

N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid (PubChem CID 165024285) has the molecular formula C36H41N9O5S2 and a molecular weight of 743.92 g/mol. Its IUPAC name is N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound NameN-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid
PubChem CID165024285
Molecular FormulaC36H41N9O5S2
Molecular Weight743.92 g/mol
Exact Mass743.27
IUPAC NameN-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid
SMILESCC1CCc2nc(Nc3nc4cc(C(=O)NOCCO)ccc4n3C)sc2C1.CC1CCc2nc(Nc3nc4cc(C(=O)O)ccc4n3C)sc2C1
InChIInChI=1S/C19H23N5O3S.C17H18N4O2S/c1-11-3-5-13-16(9-11)28-19(21-13)22-18-20-14-10-12(4-6-15(14)24(18)2)17(26)23-27-8-7-25;1-9-3-5-11-14(7-9)24-17(19-11)20-16-18-12-8-10(15(22)23)4-6-13(12)21(16)2/h4,6,10-11,25H,3,5,7-9H2,1-2H3,(H,23,26)(H,20,21,22);4,6,8-9H,3,5,7H2,1-2H3,(H,22,23)(H,18,19,20)
InChIKeyLQETZNSGCOJSGA-UHFFFAOYSA-N
XLogP6.15
TPSA181.34 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.92
LogP ≤ 56.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-(5,6-Difluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzoimidazole-5-carboxylic acid
CID 53356439
2-(5-Fluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzimidazole-5-carboxylic acid
CID 58397592
2-(6-Fluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzimidazole-5-carboxylic acid
CID 58397615
1-Methyl-2-(6-trifluoromethyl-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid
CID 58397685
1,3-Dimethylurea;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 87360015
1-Methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;1,1,3-trimethylurea
CID 87360995
1-Methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 158930703
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
US20240051952, Example 131
CID 155083630
(2S)-2-amino-6-(dimethylamino)-N,N-dimethylhexanamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 162542318
2-[3-(1,3-Benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515901
2-[3-(1,3-Benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23515902

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid?
The IUPAC name of N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid (CID 165024285) is N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid is CC1CCc2nc(Nc3nc4cc(C(=O)NOCCO)ccc4n3C)sc2C1.CC1CCc2nc(Nc3nc4cc(C(=O)O)ccc4n3C)sc2C1.
What is the InChIKey of N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid?
The InChIKey is LQETZNSGCOJSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S.C17H18N4O2S/c1-11-3-5-13-16(9-11)28-19(21-13)22-18-20-14-10-12(4-6-15(14)24(18)2)17(26)23-27-8-7-25;1-9-3-5-11-14(7-9)24-17(19-11)20-16-18-12-8-10(15(22)23)4-6-13(12)21(16)2/h4,6,10-11,25H,3,5,7-9H2,1-2H3,(H,23,26)(H,20,21,22);4,6,8-9H,3,5,7H2,1-2H3,(H,22,23)(H,18,19,20).
What are the key properties of N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid?
N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid has a molecular weight of 743.92 g/mol, XLogP of 6.15, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 165024285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).