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

C24H22F3N5O4S — CID 58397388

IUPAC1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCC(=O)N3CCOCC3)ccc21
InChIInChI=1S/C24H22F3N5O4S/c1-31-18-5-2-14(19(33)6-7-21(34)32-8-10-35-11-9-32)12-17(18)28-22(31)30-23-29-16-4-3-15(13-20(16)37-23)36-24(25,26)27/h2-5,12-13H,6-11H2,1H3,(H,28,29,30)
InChIKeyQJAOSTIRPIQNIH-UHFFFAOYSA-N
MW533.53 g/mol
LogP4.65
Rot. Bonds7

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

1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione (PubChem CID 58397388) has the molecular formula C24H22F3N5O4S and a molecular weight of 533.53 g/mol. Its IUPAC name is 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione
PubChem CID58397388
Molecular FormulaC24H22F3N5O4S
Molecular Weight533.53 g/mol
Exact Mass533.13
IUPAC Name1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCC(=O)N3CCOCC3)ccc21
InChIInChI=1S/C24H22F3N5O4S/c1-31-18-5-2-14(19(33)6-7-21(34)32-8-10-35-11-9-32)12-17(18)28-22(31)30-23-29-16-4-3-15(13-20(16)37-23)36-24(25,26)27/h2-5,12-13H,6-11H2,1H3,(H,28,29,30)
InChIKeyQJAOSTIRPIQNIH-UHFFFAOYSA-N
XLogP4.65
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione with MolForge

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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 148
CID 146508285
US10889571, Example 161
CID 146508290
US10889571, Example 157
CID 146509051

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione?
The IUPAC name of 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione (CID 58397388) is 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione.
What is the SMILES notation for 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione?
The canonical SMILES for 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCC(=O)N3CCOCC3)ccc21.
What is the InChIKey of 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione?
The InChIKey is QJAOSTIRPIQNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O4S/c1-31-18-5-2-14(19(33)6-7-21(34)32-8-10-35-11-9-32)12-17(18)28-22(31)30-23-29-16-4-3-15(13-20(16)37-23)36-24(25,26)27/h2-5,12-13H,6-11H2,1H3,(H,28,29,30).
What are the key properties of 1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione?
1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione has a molecular weight of 533.53 g/mol, XLogP of 4.65, 7 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]-4-morpholin-4-ylbutane-1,4-dione is sourced from PubChem (CID 58397388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).