(5-bromo-2-chlorophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

C18H24BrClN2OS — CID 90568815

IUPAC(5-bromo-2-chlorophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cc(Br)ccc1Cl)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C18H24BrClN2OS/c19-14-5-6-17(20)16(11-14)18(23)22-9-4-10-24-13-15(22)12-21-7-2-1-3-8-21/h5-6,11,15H,1-4,7-10,12-13H2
InChIKeyYIAAGOQLUXUAGF-UHFFFAOYSA-N
MW431.83 g/mol
LogP4.54
Rot. Bonds3

About (5-bromo-2-chlorophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

(5-bromo-2-chlorophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90568815) has the molecular formula C18H24BrClN2OS and a molecular weight of 431.83 g/mol. Its IUPAC name is (5-bromo-2-chlorophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-chlorophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID90568815
Molecular FormulaC18H24BrClN2OS
Molecular Weight431.83 g/mol
Exact Mass430.05
IUPAC Name(5-bromo-2-chlorophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cc(Br)ccc1Cl)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C18H24BrClN2OS/c19-14-5-6-17(20)16(11-14)18(23)22-9-4-10-24-13-15(22)12-21-7-2-1-3-8-21/h5-6,11,15H,1-4,7-10,12-13H2
InChIKeyYIAAGOQLUXUAGF-UHFFFAOYSA-N
XLogP4.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568806
(2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568446
(5-bromo-2-chlorophenyl)-(2-ethylazepan-1-yl)methanone
CID 113441714
naphthalen-1-yl-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568465
(2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568740
furan-2-yl-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568873
(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568447
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370095
2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 15730161
N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568584
[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 90568960

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chlorophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (5-bromo-2-chlorophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 90568815) is (5-bromo-2-chlorophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (5-bromo-2-chlorophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (5-bromo-2-chlorophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is O=C(c1cc(Br)ccc1Cl)N1CCCSCC1CN1CCCCC1.
What is the InChIKey of (5-bromo-2-chlorophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is YIAAGOQLUXUAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrClN2OS/c19-14-5-6-17(20)16(11-14)18(23)22-9-4-10-24-13-15(22)12-21-7-2-1-3-8-21/h5-6,11,15H,1-4,7-10,12-13H2.
What are the key properties of (5-bromo-2-chlorophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
(5-bromo-2-chlorophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 431.83 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chlorophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90568815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).