6-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one

C26H30F3N5O2S — CID 58397422

IUPAC6-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one
SMILESCCN(CC)CCCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C26H30F3N5O2S/c1-4-34(5-2)14-8-6-7-9-22(35)17-10-13-21-20(15-17)30-24(33(21)3)32-25-31-19-12-11-18(16-23(19)37-25)36-26(27,28)29/h10-13,15-16H,4-9,14H2,1-3H3,(H,30,31,32)
InChIKeyLUDJYULBSUYXID-UHFFFAOYSA-N
MW533.62 g/mol
LogP6.91
Rot. Bonds12

About 6-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one

6-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one (PubChem CID 58397422) has the molecular formula C26H30F3N5O2S and a molecular weight of 533.62 g/mol. Its IUPAC name is 6-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one.

Molecular Properties

Compound Name6-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one
PubChem CID58397422
Molecular FormulaC26H30F3N5O2S
Molecular Weight533.62 g/mol
Exact Mass533.21
IUPAC Name6-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one
SMILESCCN(CC)CCCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C26H30F3N5O2S/c1-4-34(5-2)14-8-6-7-9-22(35)17-10-13-21-20(15-17)30-24(33(21)3)32-25-31-19-12-11-18(16-23(19)37-25)36-26(27,28)29/h10-13,15-16H,4-9,14H2,1-3H3,(H,30,31,32)
InChIKeyLUDJYULBSUYXID-UHFFFAOYSA-N
XLogP6.91
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one?
The IUPAC name of 6-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one (CID 58397422) is 6-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one.
What is the SMILES notation for 6-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one?
The canonical SMILES for 6-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one is CCN(CC)CCCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.
What is the InChIKey of 6-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one?
The InChIKey is LUDJYULBSUYXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O2S/c1-4-34(5-2)14-8-6-7-9-22(35)17-10-13-21-20(15-17)30-24(33(21)3)32-25-31-19-12-11-18(16-23(19)37-25)36-26(27,28)29/h10-13,15-16H,4-9,14H2,1-3H3,(H,30,31,32).
What are the key properties of 6-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one?
6-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one has a molecular weight of 533.62 g/mol, XLogP of 6.91, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one is sourced from PubChem (CID 58397422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).