2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-pentylacetamide;molecular hydrogen

C21H28FN3O2S — CID 142549473

IUPAC2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-pentylacetamide;molecular hydrogen
SMILESCCCCCNC(=O)COc1nc(SCc2ccc(F)cc2)nc2c1CCC2.[H][H]
InChIInChI=1S/C21H26FN3O2S.H2/c1-2-3-4-12-23-19(26)13-27-20-17-6-5-7-18(17)24-21(25-20)28-14-15-8-10-16(22)11-9-15;/h8-11H,2-7,12-14H2,1H3,(H,23,26);1H
InChIKeyUDIGIGZSSAUDMU-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.33
Rot. Bonds10

About 2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-pentylacetamide;molecular hydrogen

2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-pentylacetamide;molecular hydrogen (PubChem CID 142549473) has the molecular formula C21H28FN3O2S and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-pentylacetamide;molecular hydrogen.

Molecular Properties

Compound Name2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-pentylacetamide;molecular hydrogen
PubChem CID142549473
Molecular FormulaC21H28FN3O2S
Molecular Weight405.54 g/mol
Exact Mass405.19
IUPAC Name2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-pentylacetamide;molecular hydrogen
SMILESCCCCCNC(=O)COc1nc(SCc2ccc(F)cc2)nc2c1CCC2.[H][H]
InChIInChI=1S/C21H26FN3O2S.H2/c1-2-3-4-12-23-19(26)13-27-20-17-6-5-7-18(17)24-21(25-20)28-14-15-8-10-16(22)11-9-15;/h8-11H,2-7,12-14H2,1H3,(H,23,26);1H
InChIKeyUDIGIGZSSAUDMU-UHFFFAOYSA-N
XLogP4.33
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy thiohypoiodite
CID 142549472
N-octyl-2-(5,6,7,8-tetrahydroquinolin-4-yloxy)acetamide
CID 90640940
N-butyl-2-(5,6,7,8-tetrahydroquinolin-4-yloxy)acetamide
CID 90640746
N-butyl-2-[2-(4-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]oxyacetamide
CID 95922975
N-butyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16899799
2-(3-fluorophenoxy)-N-pentylacetamide
CID 110756252
N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[[2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetamide
CID 170234290
2-(2,3-dihydro-1H-inden-5-yloxy)-N-pentylacetamide
CID 86976042
2-(2-methylphenoxy)-N-pentylacetamide
CID 110756249
N-butyl-2-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)acetamide
CID 5323070
2-[6-[(4-fluorophenyl)methyl-methylamino]pyridazin-3-yl]oxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
CID 42378681
ethyl N-[[2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]carbamate
CID 169235984

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-pentylacetamide;molecular hydrogen?
The IUPAC name of 2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-pentylacetamide;molecular hydrogen (CID 142549473) is 2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-pentylacetamide;molecular hydrogen.
What is the SMILES notation for 2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-pentylacetamide;molecular hydrogen?
The canonical SMILES for 2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-pentylacetamide;molecular hydrogen is CCCCCNC(=O)COc1nc(SCc2ccc(F)cc2)nc2c1CCC2.[H][H].
What is the InChIKey of 2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-pentylacetamide;molecular hydrogen?
The InChIKey is UDIGIGZSSAUDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2S.H2/c1-2-3-4-12-23-19(26)13-27-20-17-6-5-7-18(17)24-21(25-20)28-14-15-8-10-16(22)11-9-15;/h8-11H,2-7,12-14H2,1H3,(H,23,26);1H.
What are the key properties of 2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-pentylacetamide;molecular hydrogen?
2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-pentylacetamide;molecular hydrogen has a molecular weight of 405.54 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-pentylacetamide;molecular hydrogen is sourced from PubChem (CID 142549473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).