2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide

C21H21F2N5O2S — CID 134445421

IUPAC2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide
SMILESCC(O)CCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)F)cc3s1)n2C
InChIInChI=1S/C21H21F2N5O2S/c1-11(29)7-8-24-19(30)13-4-6-16-15(9-13)25-20(28(16)2)27-21-26-14-5-3-12(18(22)23)10-17(14)31-21/h3-6,9-11,18,29H,7-8H2,1-2H3,(H,24,30)(H,25,26,27)
InChIKeyULTVBTWCLCNMIT-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.36
Rot. Bonds7

About 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide

2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide (PubChem CID 134445421) has the molecular formula C21H21F2N5O2S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide
PubChem CID134445421
Molecular FormulaC21H21F2N5O2S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide
SMILESCC(O)CCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)F)cc3s1)n2C
InChIInChI=1S/C21H21F2N5O2S/c1-11(29)7-8-24-19(30)13-4-6-16-15(9-13)25-20(28(16)2)27-21-26-14-5-3-12(18(22)23)10-17(14)31-21/h3-6,9-11,18,29H,7-8H2,1-2H3,(H,24,30)(H,25,26,27)
InChIKeyULTVBTWCLCNMIT-UHFFFAOYSA-N
XLogP4.36
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656884
N-[(2R)-2-hydroxypropyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656782
N-[2-[[(2S)-2-hydroxypropanoyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360683
(4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397527
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
N-[2-[(2-hydroxyacetyl)amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360305
1-methyl-N-(2-methylsulfanylethyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
CID 53356437
N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
CID 87360902
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-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride
CID 87360848

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide (CID 134445421) is 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide is CC(O)CCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)F)cc3s1)n2C.
What is the InChIKey of 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is ULTVBTWCLCNMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2S/c1-11(29)7-8-24-19(30)13-4-6-16-15(9-13)25-20(28(16)2)27-21-26-14-5-3-12(18(22)23)10-17(14)31-21/h3-6,9-11,18,29H,7-8H2,1-2H3,(H,24,30)(H,25,26,27).
What are the key properties of 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide?
2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 134445421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).