(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone

C18H17BrClNOS — CID 121163532

IUPAC(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C18H17BrClNOS/c19-14-7-5-13(6-8-14)18(22)21-10-9-17(23-12-11-21)15-3-1-2-4-16(15)20/h1-8,17H,9-12H2
InChIKeyVOLFGWIBKSOKRJ-UHFFFAOYSA-N
MW410.76 g/mol
LogP5.42
Rot. Bonds2

About (4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone

(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 121163532) has the molecular formula C18H17BrClNOS and a molecular weight of 410.76 g/mol. Its IUPAC name is (4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
PubChem CID121163532
Molecular FormulaC18H17BrClNOS
Molecular Weight410.76 g/mol
Exact Mass408.99
IUPAC Name(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C18H17BrClNOS/c19-14-7-5-13(6-8-14)18(22)21-10-9-17(23-12-11-21)15-3-1-2-4-16(15)20/h1-8,17H,9-12H2
InChIKeyVOLFGWIBKSOKRJ-UHFFFAOYSA-N
XLogP5.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.76
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 99903888
1,3-benzothiazol-6-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 72720390
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90629736
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 99878670
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
CID 121163534
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone
CID 90629745
(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
CID 90631136
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 99878673
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 99878644
(5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121163479
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone
CID 99878552

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone (CID 121163532) is (4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone is O=C(c1ccc(Br)cc1)N1CCSC(c2ccccc2Cl)CC1.
What is the InChIKey of (4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is VOLFGWIBKSOKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNOS/c19-14-7-5-13(6-8-14)18(22)21-10-9-17(23-12-11-21)15-3-1-2-4-16(15)20/h1-8,17H,9-12H2.
What are the key properties of (4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 410.76 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 121163532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).