2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine

C16H18F3NS — CID 162414843

IUPAC2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine
SMILESCCCC1=C(CCC)C(C(F)(F)F)=Nc2ccccc2S1
InChIInChI=1S/C16H18F3NS/c1-3-7-11-13(8-4-2)21-14-10-6-5-9-12(14)20-15(11)16(17,18)19/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyYZHDVKJREZYABN-UHFFFAOYSA-N
MW313.39 g/mol
LogP6.28
Rot. Bonds4

About 2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine

2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine (PubChem CID 162414843) has the molecular formula C16H18F3NS and a molecular weight of 313.39 g/mol. Its IUPAC name is 2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine.

Molecular Properties

Compound Name2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine
PubChem CID162414843
Molecular FormulaC16H18F3NS
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine
SMILESCCCC1=C(CCC)C(C(F)(F)F)=Nc2ccccc2S1
InChIInChI=1S/C16H18F3NS/c1-3-7-11-13(8-4-2)21-14-10-6-5-9-12(14)20-15(11)16(17,18)19/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyYZHDVKJREZYABN-UHFFFAOYSA-N
XLogP6.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.39
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine 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

1H-Phenothiazine
CID 15607651
7,9-Dimethyl-2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine
CID 162414844
Cyclohepta[b][1,4]benzothiazine
CID 13400362
2-Methyl-4-(2H-thiopyran-6-yl)-2,3-dihydro-1,5-benzothiazepine
CID 367600
(Trifluoromethylthio)phenyl isothiocyanate
CID 86630770
4-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 88224993
2-(2-fluorophenyl)-4-[(2E,4Z)-hexa-2,4-dien-2-yl]-2,3-dihydro-1,5-benzothiazepine
CID 88226698
2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-1,4-benzothiazine
CID 90877226
1,1-difluoro-N-(2-phenylsulfanylphenyl)propan-2-imine
CID 130247353
5-Iodo-1-(trifluoromethyl)phenothiazine
CID 140584252
5-Iodo-2-(trifluoromethyl)phenothiazine
CID 140584253
(4-fluorophenyl) 2-methyl-N-phenylprop-2-enimidothioate
CID 143805774

Frequently Asked Questions

What is the IUPAC name of 2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine?
The IUPAC name of 2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine (CID 162414843) is 2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine.
What is the SMILES notation for 2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine?
The canonical SMILES for 2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine is CCCC1=C(CCC)C(C(F)(F)F)=Nc2ccccc2S1.
What is the InChIKey of 2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine?
The InChIKey is YZHDVKJREZYABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NS/c1-3-7-11-13(8-4-2)21-14-10-6-5-9-12(14)20-15(11)16(17,18)19/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine?
2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine has a molecular weight of 313.39 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine is sourced from PubChem (CID 162414843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).