(2R)-N,N,2-trimethyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanamide

C23H22F3N5O2S — CID 58397463

IUPAC(2R)-N,N,2-trimethyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanamide
SMILESC[C@H](CC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C)C(=O)N(C)C
InChIInChI=1S/C23H22F3N5O2S/c1-12(20(33)30(2)3)9-18(32)13-5-8-17-16(10-13)27-21(31(17)4)29-22-28-15-7-6-14(23(24,25)26)11-19(15)34-22/h5-8,10-12H,9H2,1-4H3,(H,27,28,29)/t12-/m1/s1
InChIKeyXJZXRXANODTLAD-GFCCVEGCSA-N
MW489.52 g/mol
LogP5.24
Rot. Bonds6

About (2R)-N,N,2-trimethyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanamide

(2R)-N,N,2-trimethyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanamide (PubChem CID 58397463) has the molecular formula C23H22F3N5O2S and a molecular weight of 489.52 g/mol. Its IUPAC name is (2R)-N,N,2-trimethyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-N,N,2-trimethyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanamide
PubChem CID58397463
Molecular FormulaC23H22F3N5O2S
Molecular Weight489.52 g/mol
Exact Mass489.14
IUPAC Name(2R)-N,N,2-trimethyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanamide
SMILESC[C@H](CC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C)C(=O)N(C)C
InChIInChI=1S/C23H22F3N5O2S/c1-12(20(33)30(2)3)9-18(32)13-5-8-17-16(10-13)27-21(31(17)4)29-22-28-15-7-6-14(23(24,25)26)11-19(15)34-22/h5-8,10-12H,9H2,1-4H3,(H,27,28,29)/t12-/m1/s1
InChIKeyXJZXRXANODTLAD-GFCCVEGCSA-N
XLogP5.24
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018572
N-cyclohexyl-N-methyl-1-propyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10194689
1-(5-amino-5-oxopentyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10195646
1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10310783
2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25153946
2-(2,5-dioxo-1-pyrrolidinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 1329268
3-[3-acetyl-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 5062408
N-cyclohexyl-N-methyl-1-phenethyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10163233
(R)-1-((1-acryloylpyrrolidin-2-yl)methyl)-2-(5-(difluoromethyl)-thiophene-2-carboxamido)-N-neopentyl-1H-benzo[d]imidazole-5-carboxamide
CID 90045159
2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide
CID 90045177
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 3932775
N-(1-propylbenzimidazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 16279319

Frequently Asked Questions

What is the IUPAC name of (2R)-N,N,2-trimethyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanamide?
The IUPAC name of (2R)-N,N,2-trimethyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanamide (CID 58397463) is (2R)-N,N,2-trimethyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanamide.
What is the SMILES notation for (2R)-N,N,2-trimethyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanamide?
The canonical SMILES for (2R)-N,N,2-trimethyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanamide is C[C@H](CC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C)C(=O)N(C)C.
What is the InChIKey of (2R)-N,N,2-trimethyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanamide?
The InChIKey is XJZXRXANODTLAD-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H22F3N5O2S/c1-12(20(33)30(2)3)9-18(32)13-5-8-17-16(10-13)27-21(31(17)4)29-22-28-15-7-6-14(23(24,25)26)11-19(15)34-22/h5-8,10-12H,9H2,1-4H3,(H,27,28,29)/t12-/m1/s1.
What are the key properties of (2R)-N,N,2-trimethyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanamide?
(2R)-N,N,2-trimethyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanamide has a molecular weight of 489.52 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N,2-trimethyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanamide is sourced from PubChem (CID 58397463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).