N-(2-methoxyethyl)-1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide

C20H21N5O4S2 — CID 86656831

IUPACN-(2-methoxyethyl)-1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(S(C)(=O)=O)cc3s1)n2C
InChIInChI=1S/C20H21N5O4S2/c1-25-16-7-4-12(18(26)21-8-9-29-2)10-15(16)22-19(25)24-20-23-14-6-5-13(31(3,27)28)11-17(14)30-20/h4-7,10-11H,8-9H2,1-3H3,(H,21,26)(H,22,23,24)
InChIKeyLJUMYMYCVZISEH-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.71
Rot. Bonds7

About N-(2-methoxyethyl)-1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide

N-(2-methoxyethyl)-1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide (PubChem CID 86656831) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
PubChem CID86656831
Molecular FormulaC20H21N5O4S2
Molecular Weight459.55 g/mol
Exact Mass459.10
IUPAC NameN-(2-methoxyethyl)-1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(S(C)(=O)=O)cc3s1)n2C
InChIInChI=1S/C20H21N5O4S2/c1-25-16-7-4-12(18(26)21-8-9-29-2)10-15(16)22-19(25)24-20-23-14-6-5-13(31(3,27)28)11-17(14)30-20/h4-7,10-11H,8-9H2,1-3H3,(H,21,26)(H,22,23,24)
InChIKeyLJUMYMYCVZISEH-UHFFFAOYSA-N
XLogP2.71
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-(2-methylsulfanylethyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
CID 53356437
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide
CID 87360622
1-[1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]-4-methylsulfonylbutan-1-one
CID 58397429
2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide
CID 134445421
N-[2-[(2-hydroxyacetyl)amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360305
N-[2-[[(2S)-2-hydroxypropanoyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360683
N-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656884
N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
CID 87360902
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
CID 163565007
N-(2-methoxy-2-methylpropyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656763
methyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 87360258
N-[(2R)-2-hydroxypropyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656782

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide (CID 86656831) is N-(2-methoxyethyl)-1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide is COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(S(C)(=O)=O)cc3s1)n2C.
What is the InChIKey of N-(2-methoxyethyl)-1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide?
The InChIKey is LJUMYMYCVZISEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c1-25-16-7-4-12(18(26)21-8-9-29-2)10-15(16)22-19(25)24-20-23-14-6-5-13(31(3,27)28)11-17(14)30-20/h4-7,10-11H,8-9H2,1-3H3,(H,21,26)(H,22,23,24).
What are the key properties of N-(2-methoxyethyl)-1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide?
N-(2-methoxyethyl)-1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 86656831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).