1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one

C25H26F3N5O4S — CID 58397771

IUPAC1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one
SMILESCOc1cc2c(cc1C(=O)CCCN1CCOCC1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C25H26F3N5O4S/c1-32-19-14-21(35-2)16(20(34)4-3-7-33-8-10-36-11-9-33)13-18(19)29-23(32)31-24-30-17-6-5-15(12-22(17)38-24)37-25(26,27)28/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,29,30,31)
InChIKeyNWTRGFDMPYRQHG-UHFFFAOYSA-N
MW549.58 g/mol
LogP5.13
Rot. Bonds9

About 1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one

1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one (PubChem CID 58397771) has the molecular formula C25H26F3N5O4S and a molecular weight of 549.58 g/mol. Its IUPAC name is 1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one
PubChem CID58397771
Molecular FormulaC25H26F3N5O4S
Molecular Weight549.58 g/mol
Exact Mass549.17
IUPAC Name1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one
SMILESCOc1cc2c(cc1C(=O)CCCN1CCOCC1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C25H26F3N5O4S/c1-32-19-14-21(35-2)16(20(34)4-3-7-33-8-10-36-11-9-33)13-18(19)29-23(32)31-24-30-17-6-5-15(12-22(17)38-24)37-25(26,27)28/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,29,30,31)
InChIKeyNWTRGFDMPYRQHG-UHFFFAOYSA-N
XLogP5.13
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 56838010
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methyl amide
CID 77106020
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-(2-hydroxy-ethoxy)-ethyl]-amide
CID 86656778
US20240051952, Example 2e
CID 155083569
US20240051952, Example 3e
CID 155083700
5-[5-Fluoro-6-(2-morpholin-4-ylethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide
CID 10076597
5-[6-(2-Morpholin-4-ylethoxy)benzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide
CID 10325156
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-((S)-3-dimethylamino-pyrrolidin-1-yl)-2-oxo-ethyl]amide
CID 53343083
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-(2-dimethylamino-acetylamino)-ethyl]-amide
CID 53356229
N,N-bis(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 53356234
N-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 53356332
1-(2-Methoxy-ethyl)-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid dimethylcarbamoylmethyl-amide
CID 53356333

Frequently Asked Questions

What is the IUPAC name of 1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one?
The IUPAC name of 1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one (CID 58397771) is 1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one?
The canonical SMILES for 1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one is COc1cc2c(cc1C(=O)CCCN1CCOCC1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.
What is the InChIKey of 1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one?
The InChIKey is NWTRGFDMPYRQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4S/c1-32-19-14-21(35-2)16(20(34)4-3-7-33-8-10-36-11-9-33)13-18(19)29-23(32)31-24-30-17-6-5-15(12-22(17)38-24)37-25(26,27)28/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,29,30,31).
What are the key properties of 1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one?
1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one has a molecular weight of 549.58 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 58397771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).