1-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone

C18H24BrN3O3S — CID 55496654

IUPAC1-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
SMILESO=C(CSc1ccc(Br)cc1)N1CCN(C(=O)CN2CCOCC2)CC1
InChIInChI=1S/C18H24BrN3O3S/c19-15-1-3-16(4-2-15)26-14-18(24)22-7-5-21(6-8-22)17(23)13-20-9-11-25-12-10-20/h1-4H,5-14H2
InChIKeyBRZZOKBTPZPGTO-UHFFFAOYSA-N
MW442.38 g/mol
LogP1.54
Rot. Bonds5

About 1-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone

1-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone (PubChem CID 55496654) has the molecular formula C18H24BrN3O3S and a molecular weight of 442.38 g/mol. Its IUPAC name is 1-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
PubChem CID55496654
Molecular FormulaC18H24BrN3O3S
Molecular Weight442.38 g/mol
Exact Mass441.07
IUPAC Name1-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
SMILESO=C(CSc1ccc(Br)cc1)N1CCN(C(=O)CN2CCOCC2)CC1
InChIInChI=1S/C18H24BrN3O3S/c19-15-1-3-16(4-2-15)26-14-18(24)22-7-5-21(6-8-22)17(23)13-20-9-11-25-12-10-20/h1-4H,5-14H2
InChIKeyBRZZOKBTPZPGTO-UHFFFAOYSA-N
XLogP1.54
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(4-ethoxyphenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496339
2-(4-hydroxyphenyl)sulfanyl-1-morpholin-4-ylethanone
CID 54911266
2-(4-bromophenyl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 39075000
2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 24670764
1-(4-bromophenyl)-2-morpholin-4-ylethanone;hydrochloride
CID 24747690
2-[4-(cyclopropanecarbonyl)phenyl]sulfanyl-1-morpholin-4-ylethanone
CID 82165076
1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496652
2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46817248
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 110688043
2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanyl-1-morpholin-4-ylethanone
CID 7206160
1-[2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 55496052
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]ethanone
CID 55494144

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone (CID 55496654) is 1-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone is O=C(CSc1ccc(Br)cc1)N1CCN(C(=O)CN2CCOCC2)CC1.
What is the InChIKey of 1-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The InChIKey is BRZZOKBTPZPGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O3S/c19-15-1-3-16(4-2-15)26-14-18(24)22-7-5-21(6-8-22)17(23)13-20-9-11-25-12-10-20/h1-4H,5-14H2.
What are the key properties of 1-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
1-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 442.38 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 55496654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).