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

C22H27ClFN3O2S — CID 11583274

IUPACN-(1,3-dimethyl-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride
SMILESCc1sc(C)c2c1C(=O)CC2NC(=O)CN1CCN(Cc2ccccc2F)CC1.Cl
InChIInChI=1S/C22H26FN3O2S.ClH/c1-14-21-18(11-19(27)22(21)15(2)29-14)24-20(28)13-26-9-7-25(8-10-26)12-16-5-3-4-6-17(16)23;/h3-6,18H,7-13H2,1-2H3,(H,24,28);1H
InChIKeyNMGYYIIBHSZVJJ-UHFFFAOYSA-N
MW452.00 g/mol
LogP3.49
Rot. Bonds5

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

N-(1,3-dimethyl-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride (PubChem CID 11583274) has the molecular formula C22H27ClFN3O2S and a molecular weight of 452.00 g/mol. Its IUPAC name is N-(1,3-dimethyl-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-dimethyl-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride
PubChem CID11583274
Molecular FormulaC22H27ClFN3O2S
Molecular Weight452.00 g/mol
Exact Mass451.15
IUPAC NameN-(1,3-dimethyl-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride
SMILESCc1sc(C)c2c1C(=O)CC2NC(=O)CN1CCN(Cc2ccccc2F)CC1.Cl
InChIInChI=1S/C22H26FN3O2S.ClH/c1-14-21-18(11-19(27)22(21)15(2)29-14)24-20(28)13-26-9-7-25(8-10-26)12-16-5-3-4-6-17(16)23;/h3-6,18H,7-13H2,1-2H3,(H,24,28);1H
InChIKeyNMGYYIIBHSZVJJ-UHFFFAOYSA-N
XLogP3.49
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 11505197
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl)acetamide;hydrochloride
CID 11604235
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-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-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 24566759
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 9205197
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-(4-methoxyphenyl)acetamide
CID 15993712
methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22199110
N,N-diethyl-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 78788102
methyl 2-[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22194662
N-[(2-fluorophenyl)methyl]-2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide
CID 31313746

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride?
The IUPAC name of 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) is N-(1,3-dimethyl-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(1,3-dimethyl-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride?
The canonical SMILES for N-(1,3-dimethyl-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride is Cc1sc(C)c2c1C(=O)CC2NC(=O)CN1CCN(Cc2ccccc2F)CC1.Cl.
What is the InChIKey of N-(1,3-dimethyl-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride?
The InChIKey is NMGYYIIBHSZVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2S.ClH/c1-14-21-18(11-19(27)22(21)15(2)29-14)24-20(28)13-26-9-7-25(8-10-26)12-16-5-3-4-6-17(16)23;/h3-6,18H,7-13H2,1-2H3,(H,24,28);1H.
What are the key properties of N-(1,3-dimethyl-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride?
N-(1,3-dimethyl-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride has a molecular weight of 452.00 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 11583274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).