1-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one

C20H24F3N3O2S — CID 55880772

IUPAC1-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCC1CCN(C(=O)CCCc2nc(C(C)C)no2)c2cc(C(F)(F)F)ccc2S1
InChIInChI=1S/C20H24F3N3O2S/c1-12(2)19-24-17(28-25-19)5-4-6-18(27)26-10-9-13(3)29-16-8-7-14(11-15(16)26)20(21,22)23/h7-8,11-13H,4-6,9-10H2,1-3H3
InChIKeyRILMKQJWYFAKKW-UHFFFAOYSA-N
MW427.49 g/mol
LogP5.45
Rot. Bonds5

About 1-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one

1-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one (PubChem CID 55880772) has the molecular formula C20H24F3N3O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is 1-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
PubChem CID55880772
Molecular FormulaC20H24F3N3O2S
Molecular Weight427.49 g/mol
Exact Mass427.15
IUPAC Name1-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCC1CCN(C(=O)CCCc2nc(C(C)C)no2)c2cc(C(F)(F)F)ccc2S1
InChIInChI=1S/C20H24F3N3O2S/c1-12(2)19-24-17(28-25-19)5-4-6-18(27)26-10-9-13(3)29-16-8-7-14(11-15(16)26)20(21,22)23/h7-8,11-13H,4-6,9-10H2,1-3H3
InChIKeyRILMKQJWYFAKKW-UHFFFAOYSA-N
XLogP5.45
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one 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

[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 95645472
[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone
CID 55731771
N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 47081216
1-(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 99822414
(2-chloro-4-pyridinyl)-[(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 52617454
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]butanamide
CID 56565118
1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7467527
1-(4-phenylmethoxypiperidin-1-yl)-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 55712375
[4-(trifluoromethyl)phenyl]methyl 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 166189727
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 55674009
[2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 86782462
2-(diethylamino)-1-[2-phenyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 159355179

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The IUPAC name of 1-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one (CID 55880772) is 1-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one.
What is the SMILES notation for 1-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The canonical SMILES for 1-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one is CC1CCN(C(=O)CCCc2nc(C(C)C)no2)c2cc(C(F)(F)F)ccc2S1.
What is the InChIKey of 1-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The InChIKey is RILMKQJWYFAKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2S/c1-12(2)19-24-17(28-25-19)5-4-6-18(27)26-10-9-13(3)29-16-8-7-14(11-15(16)26)20(21,22)23/h7-8,11-13H,4-6,9-10H2,1-3H3.
What are the key properties of 1-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
1-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one has a molecular weight of 427.49 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one is sourced from PubChem (CID 55880772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).