2-(diethylamino)-1-[2-phenyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone

C22H25F3N2OS — CID 159355179

IUPAC2-(diethylamino)-1-[2-phenyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
SMILESCCN(CC)CC(=O)N1CCC(c2ccccc2)Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C22H25F3N2OS/c1-3-26(4-2)15-21(28)27-13-12-19(16-8-6-5-7-9-16)29-20-11-10-17(14-18(20)27)22(23,24)25/h5-11,14,19H,3-4,12-13,15H2,1-2H3
InChIKeyLHVIUDIDGFZDFF-UHFFFAOYSA-N
MW422.52 g/mol
LogP5.62
Rot. Bonds5

About 2-(diethylamino)-1-[2-phenyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone

2-(diethylamino)-1-[2-phenyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone (PubChem CID 159355179) has the molecular formula C22H25F3N2OS and a molecular weight of 422.52 g/mol. Its IUPAC name is 2-(diethylamino)-1-[2-phenyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone.

Molecular Properties

Compound Name2-(diethylamino)-1-[2-phenyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
PubChem CID159355179
Molecular FormulaC22H25F3N2OS
Molecular Weight422.52 g/mol
Exact Mass422.16
IUPAC Name2-(diethylamino)-1-[2-phenyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
SMILESCCN(CC)CC(=O)N1CCC(c2ccccc2)Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C22H25F3N2OS/c1-3-26(4-2)15-21(28)27-13-12-19(16-8-6-5-7-9-16)29-20-11-10-17(14-18(20)27)22(23,24)25/h5-11,14,19H,3-4,12-13,15H2,1-2H3
InChIKeyLHVIUDIDGFZDFF-UHFFFAOYSA-N
XLogP5.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(diethylamino)-1-[2-phenyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-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

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-1-[2-phenyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The IUPAC name of 2-(diethylamino)-1-[2-phenyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone (CID 159355179) is 2-(diethylamino)-1-[2-phenyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone.
What is the SMILES notation for 2-(diethylamino)-1-[2-phenyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The canonical SMILES for 2-(diethylamino)-1-[2-phenyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone is CCN(CC)CC(=O)N1CCC(c2ccccc2)Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-(diethylamino)-1-[2-phenyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The InChIKey is LHVIUDIDGFZDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2OS/c1-3-26(4-2)15-21(28)27-13-12-19(16-8-6-5-7-9-16)29-20-11-10-17(14-18(20)27)22(23,24)25/h5-11,14,19H,3-4,12-13,15H2,1-2H3.
What are the key properties of 2-(diethylamino)-1-[2-phenyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
2-(diethylamino)-1-[2-phenyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone has a molecular weight of 422.52 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-1-[2-phenyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone is sourced from PubChem (CID 159355179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).