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

C21H22N6O2S — CID 87360902

IUPACN-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
SMILESCc1ccc2nc(Nc3nc4cc(C(=O)NCC(=O)N(C)C)ccc4n3C)sc2c1
InChIInChI=1S/C21H22N6O2S/c1-12-5-7-14-17(9-12)30-21(24-14)25-20-23-15-10-13(6-8-16(15)27(20)4)19(29)22-11-18(28)26(2)3/h5-10H,11H2,1-4H3,(H,22,29)(H,23,24,25)
InChIKeyXFBYYJZTCUXIHK-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.05
Rot. Bonds5

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

N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide (PubChem CID 87360902) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
PubChem CID87360902
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC NameN-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
SMILESCc1ccc2nc(Nc3nc4cc(C(=O)NCC(=O)N(C)C)ccc4n3C)sc2c1
InChIInChI=1S/C21H22N6O2S/c1-12-5-7-14-17(9-12)30-21(24-14)25-20-23-15-10-13(6-8-16(15)27(20)4)19(29)22-11-18(28)26(2)3/h5-10H,11H2,1-4H3,(H,22,29)(H,23,24,25)
InChIKeyXFBYYJZTCUXIHK-UHFFFAOYSA-N
XLogP3.05
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-N-[2-(methylamino)-2-oxoethyl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360012
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
CID 163565007
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-[methyl(piperidin-3-yl)amino]-2-oxoethyl]benzimidazole-5-carboxamide;hydrochloride
CID 87361111
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide
CID 87360622
N-(2-methoxyethyl)-1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
CID 86656831
2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide
CID 134445421
N-[2-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656984
1-methyl-N-(2-methylsulfanylethyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
CID 53356437
N-[(2R)-2-hydroxypropyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656782
N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 53343083
(2S)-1-(2-aminoacetyl)-N,N-dimethylpyrrolidine-2-carboxamide;(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 90229197
N-[2-[(2-hydroxyacetyl)amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360305

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide (CID 87360902) is N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide is Cc1ccc2nc(Nc3nc4cc(C(=O)NCC(=O)N(C)C)ccc4n3C)sc2c1.
What is the InChIKey of N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide?
The InChIKey is XFBYYJZTCUXIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-12-5-7-14-17(9-12)30-21(24-14)25-20-23-15-10-13(6-8-16(15)27(20)4)19(29)22-11-18(28)26(2)3/h5-10H,11H2,1-4H3,(H,22,29)(H,23,24,25).
What are the key properties of N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide?
N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 87360902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).