1-[1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one

C22H21F3N4O2S — CID 58397382

IUPAC1-[1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
SMILESCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C(C)C
InChIInChI=1S/C22H21F3N4O2S/c1-4-5-18(30)13-6-9-17-16(10-13)26-20(29(17)12(2)3)28-21-27-15-8-7-14(11-19(15)32-21)31-22(23,24)25/h6-12H,4-5H2,1-3H3,(H,26,27,28)
InChIKeyQPPIQFHUYHACFY-UHFFFAOYSA-N
MW462.50 g/mol
LogP6.85
Rot. Bonds7

About 1-[1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one

1-[1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one (PubChem CID 58397382) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is 1-[1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
PubChem CID58397382
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name1-[1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
SMILESCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C(C)C
InChIInChI=1S/C22H21F3N4O2S/c1-4-5-18(30)13-6-9-17-16(10-13)26-20(29(17)12(2)3)28-21-27-15-8-7-14(11-19(15)32-21)31-22(23,24)25/h6-12H,4-5H2,1-3H3,(H,26,27,28)
InChIKeyQPPIQFHUYHACFY-UHFFFAOYSA-N
XLogP6.85
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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 157
CID 146509051
N-[3-(1-imidazolyl)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)(p-fluorophenyl)acetamide
CID 16824213
N-(2-(dimethylamino)ethyl)-N-(6-methoxybenzo[d]thiazol-2-yl)benzo[d]thiazole-6-carboxamide hydrochloride
CID 44923016
methyl N-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]carbamate
CID 44267450
1-(6-Methoxy-1,3-benzothiazol-2-yl)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 145990552

Frequently Asked Questions

What is the IUPAC name of 1-[1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?
The IUPAC name of 1-[1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one (CID 58397382) is 1-[1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one.
What is the SMILES notation for 1-[1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?
The canonical SMILES for 1-[1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one is CCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C(C)C.
What is the InChIKey of 1-[1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?
The InChIKey is QPPIQFHUYHACFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c1-4-5-18(30)13-6-9-17-16(10-13)26-20(29(17)12(2)3)28-21-27-15-8-7-14(11-19(15)32-21)31-22(23,24)25/h6-12H,4-5H2,1-3H3,(H,26,27,28).
What are the key properties of 1-[1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?
1-[1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one has a molecular weight of 462.50 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one is sourced from PubChem (CID 58397382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).