(2-bromophenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone

C17H23BrN2O2S — CID 97105315

IUPAC(2-bromophenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCCSC[C@@H]1CN1CCOCC1
InChIInChI=1S/C17H23BrN2O2S/c18-16-5-2-1-4-15(16)17(21)20-6-3-11-23-13-14(20)12-19-7-9-22-10-8-19/h1-2,4-5,14H,3,6-13H2/t14-/m0/s1
InChIKeyKZYVGSBYFNBLQU-AWEZNQCLSA-N
MW399.35 g/mol
LogP2.73
Rot. Bonds3

About (2-bromophenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone

(2-bromophenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 97105315) has the molecular formula C17H23BrN2O2S and a molecular weight of 399.35 g/mol. Its IUPAC name is (2-bromophenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID97105315
Molecular FormulaC17H23BrN2O2S
Molecular Weight399.35 g/mol
Exact Mass398.07
IUPAC Name(2-bromophenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCCSC[C@@H]1CN1CCOCC1
InChIInChI=1S/C17H23BrN2O2S/c18-16-5-2-1-4-15(16)17(21)20-6-3-11-23-13-14(20)12-19-7-9-22-10-8-19/h1-2,4-5,14H,3,6-13H2/t14-/m0/s1
InChIKeyKZYVGSBYFNBLQU-AWEZNQCLSA-N
XLogP2.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Bromophenyl)(morpholino)methanone
CID 532184
2-bromo-N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 4883845
N-[1-(4-acetylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 25161798
2-bromo-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}benzamide--hydrogen chloride (1/1)
CID 16015659
2-bromo-N-[1-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 24980378
2-bromo-N-(2-morpholin-4-ylethyl)benzamide
CID 779867
(3-Bromophenyl)(3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl)methanone
CID 71801785
(2-(Methylthio)phenyl)(3-(morpholinomethyl)-1,4-thiazepan-4-yl)methanone
CID 71801880
(p-tert-butylphenyl)[(S)-3-(morpholinomethyl)-1,4-thiazepan-4-yl]methanone
CID 97041155
(2-bromo-4-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 9500967
(2-bromo-4-fluorophenyl)-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 9500969
(2-bromo-5-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 9501064

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (2-bromophenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 97105315) is (2-bromophenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone is O=C(c1ccccc1Br)N1CCCSC[C@@H]1CN1CCOCC1.
What is the InChIKey of (2-bromophenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is KZYVGSBYFNBLQU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23BrN2O2S/c18-16-5-2-1-4-15(16)17(21)20-6-3-11-23-13-14(20)12-19-7-9-22-10-8-19/h1-2,4-5,14H,3,6-13H2/t14-/m0/s1.
What are the key properties of (2-bromophenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
(2-bromophenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 399.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 97105315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).