[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone

C18H15ClF3NOS — CID 99878673

IUPAC[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCS[C@@H](c2ccccc2Cl)CC1
InChIInChI=1S/C18H15ClF3NOS/c19-13-4-2-1-3-11(13)15-7-8-23(9-10-25-15)18(24)12-5-6-14(20)17(22)16(12)21/h1-6,15H,7-10H2/t15-/m1/s1
InChIKeyJQBQXNBPIHOCBK-OAHLLOKOSA-N
MW385.84 g/mol
LogP5.08
Rot. Bonds2

About [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone

[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 99878673) has the molecular formula C18H15ClF3NOS and a molecular weight of 385.84 g/mol. Its IUPAC name is [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID99878673
Molecular FormulaC18H15ClF3NOS
Molecular Weight385.84 g/mol
Exact Mass385.05
IUPAC Name[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCS[C@@H](c2ccccc2Cl)CC1
InChIInChI=1S/C18H15ClF3NOS/c19-13-4-2-1-3-11(13)15-7-8-23(9-10-25-15)18(24)12-5-6-14(20)17(22)16(12)21/h1-6,15H,7-10H2/t15-/m1/s1
InChIKeyJQBQXNBPIHOCBK-OAHLLOKOSA-N
XLogP5.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.84
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone 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

[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
CID 121163534
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 73169060
[2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone
CID 122329376
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone
CID 99878642
1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 99878582
(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 121163532
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 99878670
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90629736
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone
CID 99878552
1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 73169073
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone
CID 90629831

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone (CID 99878673) is [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone is O=C(c1ccc(F)c(F)c1F)N1CCS[C@@H](c2ccccc2Cl)CC1.
What is the InChIKey of [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is JQBQXNBPIHOCBK-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15ClF3NOS/c19-13-4-2-1-3-11(13)15-7-8-23(9-10-25-15)18(24)12-5-6-14(20)17(22)16(12)21/h1-6,15H,7-10H2/t15-/m1/s1.
What are the key properties of [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone?
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 385.84 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 99878673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).