1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone

C20H18F3N3OS — CID 43035223

IUPAC1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCC1CCN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)c2ccccc2S1
InChIInChI=1S/C20H18F3N3OS/c1-13-10-11-25(16-8-4-5-9-17(16)28-13)18(27)12-26-15-7-3-2-6-14(15)24-19(26)20(21,22)23/h2-9,13H,10-12H2,1H3
InChIKeyUSGOELSQWZAEQK-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.97
Rot. Bonds2

About 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone

1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 43035223) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID43035223
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC Name1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCC1CCN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)c2ccccc2S1
InChIInChI=1S/C20H18F3N3OS/c1-13-10-11-25(16-8-4-5-9-17(16)28-13)18(27)12-26-15-7-3-2-6-14(15)24-19(26)20(21,22)23/h2-9,13H,10-12H2,1H3
InChIKeyUSGOELSQWZAEQK-UHFFFAOYSA-N
XLogP4.97
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 26502077
2-(2-methylbenzimidazol-1-yl)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 7755537
1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 1477753
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 55374149
1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7467527
1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 18206623
1-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 99845654
1,3-benzothiazol-2-ylmethyl-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
CID 8802976
(2S)-1-methyl-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-2-carboxamide
CID 124984378
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 41137647
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-methylbenzoate
CID 16522799

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 43035223) is 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is CC1CCN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)c2ccccc2S1.
What is the InChIKey of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is USGOELSQWZAEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c1-13-10-11-25(16-8-4-5-9-17(16)28-13)18(27)12-26-15-7-3-2-6-14(15)24-19(26)20(21,22)23/h2-9,13H,10-12H2,1H3.
What are the key properties of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 405.45 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 43035223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).