4-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide

C23H22F3N5O3S — CID 58397385

IUPAC4-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide
SMILESCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCC(=O)N(C)C)ccc21
InChIInChI=1S/C23H22F3N5O3S/c1-4-31-17-8-5-13(18(32)9-10-20(33)30(2)3)11-16(17)27-21(31)29-22-28-15-7-6-14(12-19(15)35-22)34-23(24,25)26/h5-8,11-12H,4,9-10H2,1-3H3,(H,27,28,29)
InChIKeyIZIGBJFZIULMPH-UHFFFAOYSA-N
MW505.52 g/mol
LogP5.36
Rot. Bonds8

About 4-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide

4-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide (PubChem CID 58397385) has the molecular formula C23H22F3N5O3S and a molecular weight of 505.52 g/mol. Its IUPAC name is 4-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide.

Molecular Properties

Compound Name4-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide
PubChem CID58397385
Molecular FormulaC23H22F3N5O3S
Molecular Weight505.52 g/mol
Exact Mass505.14
IUPAC Name4-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide
SMILESCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCC(=O)N(C)C)ccc21
InChIInChI=1S/C23H22F3N5O3S/c1-4-31-17-8-5-13(18(32)9-10-20(33)30(2)3)11-16(17)27-21(31)29-22-28-15-7-6-14(12-19(15)35-22)34-23(24,25)26/h5-8,11-12H,4,9-10H2,1-3H3,(H,27,28,29)
InChIKeyIZIGBJFZIULMPH-UHFFFAOYSA-N
XLogP5.36
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-aminophenyl)-4-((6-methoxybenzo[d]thiazol-2-ylamino)methyl)benzamide
CID 20786114
N-methyl-N-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-1,3-benzothiazole-6-carboxamide
CID 56596229
US10889571, Example 22
CID 146458765
US10889571, Example 97
CID 146507838
US10889571, Example 162
CID 146507923
US10889571, Example 151
CID 146508273
US10889571, Example 157
CID 146509051
N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 3361722
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 4143751
N-(7-(N-ethylacetamido)-4-methoxybenzo[d]thiazol-2-yl)-4-(1H-imidazol-1-yl)benzamide
CID 49797771
US8765750, Reference Example 15
CID 86766407
Benzo[d]thiazol-6-yl(4-(6-methoxybenzo[d]thiazol-2-yl)piperazin-1-yl)methanone
CID 7539007

Frequently Asked Questions

What is the IUPAC name of 4-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide?
The IUPAC name of 4-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide (CID 58397385) is 4-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide.
What is the SMILES notation for 4-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide?
The canonical SMILES for 4-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide is CCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCC(=O)N(C)C)ccc21.
What is the InChIKey of 4-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide?
The InChIKey is IZIGBJFZIULMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3S/c1-4-31-17-8-5-13(18(32)9-10-20(33)30(2)3)11-16(17)27-21(31)29-22-28-15-7-6-14(12-19(15)35-22)34-23(24,25)26/h5-8,11-12H,4,9-10H2,1-3H3,(H,27,28,29).
What are the key properties of 4-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide?
4-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide has a molecular weight of 505.52 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide is sourced from PubChem (CID 58397385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).