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

C25H26F3N5O3S — CID 58397412

IUPAC1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-5-morpholin-4-ylpentan-1-one
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCCCN3CCOCC3)ccc21
InChIInChI=1S/C25H26F3N5O3S/c1-32-20-8-5-16(21(34)4-2-3-9-33-10-12-35-13-11-33)14-19(20)29-23(32)31-24-30-18-7-6-17(15-22(18)37-24)36-25(26,27)28/h5-8,14-15H,2-4,9-13H2,1H3,(H,29,30,31)
InChIKeyLGFVRQNOGCVSDU-UHFFFAOYSA-N
MW533.58 g/mol
LogP5.51
Rot. Bonds9

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

1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-5-morpholin-4-ylpentan-1-one (PubChem CID 58397412) has the molecular formula C25H26F3N5O3S and a molecular weight of 533.58 g/mol. Its IUPAC name is 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-5-morpholin-4-ylpentan-1-one.

Molecular Properties

Compound Name1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-5-morpholin-4-ylpentan-1-one
PubChem CID58397412
Molecular FormulaC25H26F3N5O3S
Molecular Weight533.58 g/mol
Exact Mass533.17
IUPAC Name1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-5-morpholin-4-ylpentan-1-one
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCCCN3CCOCC3)ccc21
InChIInChI=1S/C25H26F3N5O3S/c1-32-20-8-5-16(21(34)4-2-3-9-33-10-12-35-13-11-33)14-19(20)29-23(32)31-24-30-18-7-6-17(15-22(18)37-24)36-25(26,27)28/h5-8,14-15H,2-4,9-13H2,1H3,(H,29,30,31)
InChIKeyLGFVRQNOGCVSDU-UHFFFAOYSA-N
XLogP5.51
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.51
H-Bond Donors ≤ 51
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-aminophenyl)-4-((6-(2-morpholinoethoxy)benzo[d]thiazol-2-ylamino)methyl)benzamide
CID 10436141
N-methyl-N-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-1,3-benzothiazole-6-carboxamide
CID 56596229
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405944
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405955
US10889571, Example 22
CID 146458765
US10889571, Example 163
CID 146507814
US10889571, Example 97
CID 146507838
US10889571, Example 159
CID 146507847
US10889571, Example 162
CID 146507923
US10889571, Example 151
CID 146508273
US10889571, Example 148
CID 146508285
US10889571, Example 161
CID 146508290

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-5-morpholin-4-ylpentan-1-one?
The IUPAC name of 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-5-morpholin-4-ylpentan-1-one (CID 58397412) is 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-5-morpholin-4-ylpentan-1-one.
What is the SMILES notation for 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-5-morpholin-4-ylpentan-1-one?
The canonical SMILES for 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-5-morpholin-4-ylpentan-1-one is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCCCN3CCOCC3)ccc21.
What is the InChIKey of 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-5-morpholin-4-ylpentan-1-one?
The InChIKey is LGFVRQNOGCVSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3S/c1-32-20-8-5-16(21(34)4-2-3-9-33-10-12-35-13-11-33)14-19(20)29-23(32)31-24-30-18-7-6-17(15-22(18)37-24)36-25(26,27)28/h5-8,14-15H,2-4,9-13H2,1H3,(H,29,30,31).
What are the key properties of 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-5-morpholin-4-ylpentan-1-one?
1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-5-morpholin-4-ylpentan-1-one has a molecular weight of 533.58 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-5-morpholin-4-ylpentan-1-one is sourced from PubChem (CID 58397412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).