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

C25H24F3N5O3S — CID 58397754

IUPAC(2S)-2-methyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-1-morpholin-4-ylbutane-1,4-dione
SMILESC[C@@H](CC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C)C(=O)N1CCOCC1
InChIInChI=1S/C25H24F3N5O3S/c1-14(22(35)33-7-9-36-10-8-33)11-20(34)15-3-6-19-18(12-15)29-23(32(19)2)31-24-30-17-5-4-16(25(26,27)28)13-21(17)37-24/h3-6,12-14H,7-11H2,1-2H3,(H,29,30,31)/t14-/m0/s1
InChIKeyDQMQEBKZBSJROC-AWEZNQCLSA-N
MW531.56 g/mol
LogP5.01
Rot. Bonds6

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

(2S)-2-methyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-1-morpholin-4-ylbutane-1,4-dione (PubChem CID 58397754) has the molecular formula C25H24F3N5O3S and a molecular weight of 531.56 g/mol. Its IUPAC name is (2S)-2-methyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-1-morpholin-4-ylbutane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-methyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-1-morpholin-4-ylbutane-1,4-dione
PubChem CID58397754
Molecular FormulaC25H24F3N5O3S
Molecular Weight531.56 g/mol
Exact Mass531.16
IUPAC Name(2S)-2-methyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-1-morpholin-4-ylbutane-1,4-dione
SMILESC[C@@H](CC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C)C(=O)N1CCOCC1
InChIInChI=1S/C25H24F3N5O3S/c1-14(22(35)33-7-9-36-10-8-33)11-20(34)15-3-6-19-18(12-15)29-23(32(19)2)31-24-30-17-5-4-16(25(26,27)28)13-21(17)37-24/h3-6,12-14H,7-11H2,1-2H3,(H,29,30,31)/t14-/m0/s1
InChIKeyDQMQEBKZBSJROC-AWEZNQCLSA-N
XLogP5.01
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397527
1-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87361154
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 58397389
4-ethoxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397719
4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397724
1-methyl-N-[2-(methylamino)-2-oxoethyl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360012
N-(1,5-dimethylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 134445468
1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397699
3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 154998111
N-[2-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656984
1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione
CID 58397809
4-morpholin-4-yl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 146405943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-1-morpholin-4-ylbutane-1,4-dione?
The IUPAC name of (2S)-2-methyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-1-morpholin-4-ylbutane-1,4-dione (CID 58397754) is (2S)-2-methyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-1-morpholin-4-ylbutane-1,4-dione.
What is the SMILES notation for (2S)-2-methyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-1-morpholin-4-ylbutane-1,4-dione?
The canonical SMILES for (2S)-2-methyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-1-morpholin-4-ylbutane-1,4-dione is C[C@@H](CC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C)C(=O)N1CCOCC1.
What is the InChIKey of (2S)-2-methyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-1-morpholin-4-ylbutane-1,4-dione?
The InChIKey is DQMQEBKZBSJROC-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H24F3N5O3S/c1-14(22(35)33-7-9-36-10-8-33)11-20(34)15-3-6-19-18(12-15)29-23(32(19)2)31-24-30-17-5-4-16(25(26,27)28)13-21(17)37-24/h3-6,12-14H,7-11H2,1-2H3,(H,29,30,31)/t14-/m0/s1.
What are the key properties of (2S)-2-methyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-1-morpholin-4-ylbutane-1,4-dione?
(2S)-2-methyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-1-morpholin-4-ylbutane-1,4-dione has a molecular weight of 531.56 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-1-morpholin-4-ylbutane-1,4-dione is sourced from PubChem (CID 58397754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).