N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide

C20H20Br2FN3O2S — CID 11505197

IUPACN-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2F)CC1)NC1CC(=O)c2c(Br)sc(Br)c21
InChIInChI=1S/C20H20Br2FN3O2S/c21-19-17-14(9-15(27)18(17)20(22)29-19)24-16(28)11-26-7-5-25(6-8-26)10-12-3-1-2-4-13(12)23/h1-4,14H,5-11H2,(H,24,28)
InChIKeyRMXOVLSQWVGRST-UHFFFAOYSA-N
MW545.27 g/mol
LogP3.97
Rot. Bonds5

About N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide

N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 11505197) has the molecular formula C20H20Br2FN3O2S and a molecular weight of 545.27 g/mol. Its IUPAC name is N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
PubChem CID11505197
Molecular FormulaC20H20Br2FN3O2S
Molecular Weight545.27 g/mol
Exact Mass542.96
IUPAC NameN-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2F)CC1)NC1CC(=O)c2c(Br)sc(Br)c21
InChIInChI=1S/C20H20Br2FN3O2S/c21-19-17-14(9-15(27)18(17)20(22)29-19)24-16(28)11-26-7-5-25(6-8-26)10-12-3-1-2-4-13(12)23/h1-4,14H,5-11H2,(H,24,28)
InChIKeyRMXOVLSQWVGRST-UHFFFAOYSA-N
XLogP3.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.27
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4E)-1,3-dibromo-4-hydrazinylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 57340819
N-(1,3-dimethyl-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride
CID 11583274
N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide
CID 11505299
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl)acetamide;hydrochloride
CID 11604235
N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride
CID 11585269
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 24566759
N-[(2-fluorophenyl)methyl]-2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide
CID 31313746
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 15993712
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78788101
N-[(2-fluorophenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 26553275
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 9205197
4-chloro-1-[(2-fluorophenyl)methyl]piperidine
CID 63389364

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide (CID 11505197) is N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide is O=C(CN1CCN(Cc2ccccc2F)CC1)NC1CC(=O)c2c(Br)sc(Br)c21.
What is the InChIKey of N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is RMXOVLSQWVGRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2FN3O2S/c21-19-17-14(9-15(27)18(17)20(22)29-19)24-16(28)11-26-7-5-25(6-8-26)10-12-3-1-2-4-13(12)23/h1-4,14H,5-11H2,(H,24,28).
What are the key properties of N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide?
N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 545.27 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 11505197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).