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

C20H21N5O3S3 — CID 53356437

IUPAC1-methyl-N-(2-methylsulfanylethyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
SMILESCSCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(S(C)(=O)=O)cc3s1)n2C
InChIInChI=1S/C20H21N5O3S3/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)
InChIKeyGYIBCHQVHOBWHM-UHFFFAOYSA-N
MW475.62 g/mol
LogP3.42
Rot. Bonds7

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

1-methyl-N-(2-methylsulfanylethyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide (PubChem CID 53356437) has the molecular formula C20H21N5O3S3 and a molecular weight of 475.62 g/mol. Its IUPAC name is 1-methyl-N-(2-methylsulfanylethyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(2-methylsulfanylethyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
PubChem CID53356437
Molecular FormulaC20H21N5O3S3
Molecular Weight475.62 g/mol
Exact Mass475.08
IUPAC Name1-methyl-N-(2-methylsulfanylethyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
SMILESCSCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(S(C)(=O)=O)cc3s1)n2C
InChIInChI=1S/C20H21N5O3S3/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)
InChIKeyGYIBCHQVHOBWHM-UHFFFAOYSA-N
XLogP3.42
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.42
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

N-(2-methoxyethyl)-1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
CID 86656831
1-[1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]-4-methylsulfonylbutan-1-one
CID 58397429
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide
CID 87360622
2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide
CID 134445421
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-[(2-hydroxyacetyl)amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360305
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride
CID 87360848
N-[2-[[(2S)-2-hydroxypropanoyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360683
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide
CID 87359906
N-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656884
1-methyl-N-[2-(methylamino)-2-oxoethyl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360012

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2-methylsulfanylethyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide?
The IUPAC name of 1-methyl-N-(2-methylsulfanylethyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide (CID 53356437) is 1-methyl-N-(2-methylsulfanylethyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-(2-methylsulfanylethyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-(2-methylsulfanylethyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide is CSCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(S(C)(=O)=O)cc3s1)n2C.
What is the InChIKey of 1-methyl-N-(2-methylsulfanylethyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide?
The InChIKey is GYIBCHQVHOBWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S3/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 1-methyl-N-(2-methylsulfanylethyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide?
1-methyl-N-(2-methylsulfanylethyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide has a molecular weight of 475.62 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(2-methylsulfanylethyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 53356437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).