(5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone

C18H17BrClNOS — CID 121163479

IUPAC(5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cc(Br)ccc1Cl)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C18H17BrClNOS/c19-14-6-7-16(20)15(12-14)18(22)21-9-8-17(23-11-10-21)13-4-2-1-3-5-13/h1-7,12,17H,8-11H2
InChIKeyCQGOEWGZQFVMSV-UHFFFAOYSA-N
MW410.76 g/mol
LogP5.42
Rot. Bonds2

About (5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone

(5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone (PubChem CID 121163479) has the molecular formula C18H17BrClNOS and a molecular weight of 410.76 g/mol. Its IUPAC name is (5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
PubChem CID121163479
Molecular FormulaC18H17BrClNOS
Molecular Weight410.76 g/mol
Exact Mass408.99
IUPAC Name(5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cc(Br)ccc1Cl)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C18H17BrClNOS/c19-14-6-7-16(20)15(12-14)18(22)21-9-8-17(23-11-10-21)13-4-2-1-3-5-13/h1-7,12,17H,8-11H2
InChIKeyCQGOEWGZQFVMSV-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

(4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99884159
(5-bromo-2-chlorophenyl)-(4-bromopiperidin-1-yl)methanone
CID 80662663
(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 121163532
(5-bromo-2-chlorophenyl)-(4-thiophen-2-ylpiperidin-1-yl)methanone
CID 90522164
(2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903831
2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 90629357
1H-indol-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 73169009
azocan-1-yl-(5-bromo-2-chlorophenyl)methanone
CID 17167181
(5-bromo-2-chlorophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 54912287
(5-bromo-2-chlorophenyl)-(3-bromopyrrolidin-1-yl)methanone
CID 80677503
1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99884152
(2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 72720400

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone (CID 121163479) is (5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone is O=C(c1cc(Br)ccc1Cl)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of (5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is CQGOEWGZQFVMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNOS/c19-14-6-7-16(20)15(12-14)18(22)21-9-8-17(23-11-10-21)13-4-2-1-3-5-13/h1-7,12,17H,8-11H2.
What are the key properties of (5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone?
(5-bromo-2-chlorophenyl)-(7-phenyl-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 (5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 121163479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).