1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one

C24H24F3N5O2S — CID 58397409

IUPAC1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one
SMILESCn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)CCCN3CCOCC3)ccc21
InChIInChI=1S/C24H24F3N5O2S/c1-31-19-7-4-15(20(33)3-2-8-32-9-11-34-12-10-32)13-18(19)28-22(31)30-23-29-17-6-5-16(24(25,26)27)14-21(17)35-23/h4-7,13-14H,2-3,8-12H2,1H3,(H,28,29,30)
InChIKeyLAVDJVQFCNIDMF-UHFFFAOYSA-N
MW503.55 g/mol
LogP5.24
Rot. Bonds7

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

1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one (PubChem CID 58397409) has the molecular formula C24H24F3N5O2S and a molecular weight of 503.55 g/mol. Its IUPAC name is 1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one
PubChem CID58397409
Molecular FormulaC24H24F3N5O2S
Molecular Weight503.55 g/mol
Exact Mass503.16
IUPAC Name1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one
SMILESCn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)CCCN3CCOCC3)ccc21
InChIInChI=1S/C24H24F3N5O2S/c1-31-19-7-4-15(20(33)3-2-8-32-9-11-34-12-10-32)13-18(19)28-22(31)30-23-29-17-6-5-16(24(25,26)27)14-21(17)35-23/h4-7,13-14H,2-3,8-12H2,1H3,(H,28,29,30)
InChIKeyLAVDJVQFCNIDMF-UHFFFAOYSA-N
XLogP5.24
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-morpholin-4-yl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 146405943
N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405954
4-morpholin-4-yl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 146405958
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405959
5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737321
N-(1-propylbenzimidazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 16279319
N-(2,4-difluorophenyl)-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
CID 24793657
N-[(1-methylbenzimidazol-2-yl)methyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
CID 17549571
[2-(4-Fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-morpholin-4-ylmethanone
CID 22523743
1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide
CID 72914691
1-Methyl-2-(6-trifluoromethyl-benzothiazol-2-ylamino)-1H-benzimidazole-5-carboxylic acid dimethylcarbamoylmethyl-amide
CID 86656833
Bach1-IN-1
CID 86656888

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one?
The IUPAC name of 1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one (CID 58397409) is 1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one?
The canonical SMILES for 1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one is Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)CCCN3CCOCC3)ccc21.
What is the InChIKey of 1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one?
The InChIKey is LAVDJVQFCNIDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2S/c1-31-19-7-4-15(20(33)3-2-8-32-9-11-34-12-10-32)13-18(19)28-22(31)30-23-29-17-6-5-16(24(25,26)27)14-21(17)35-23/h4-7,13-14H,2-3,8-12H2,1H3,(H,28,29,30).
What are the key properties of 1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one?
1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one has a molecular weight of 503.55 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 58397409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).