N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methylsulfanylacetamide

C24H28FNO3S — CID 122658465

IUPACN-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC1CCC(Oc2ccc3c(c2)CCC(c2ccccc2F)O3)CC1
InChIInChI=1S/C24H28FNO3S/c1-30-15-24(27)26-17-7-9-18(10-8-17)28-19-11-13-22-16(14-19)6-12-23(29-22)20-4-2-3-5-21(20)25/h2-5,11,13-14,17-18,23H,6-10,12,15H2,1H3,(H,26,27)
InChIKeyTXABFGLBDKYUDC-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.06
Rot. Bonds6

About N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methylsulfanylacetamide

N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methylsulfanylacetamide (PubChem CID 122658465) has the molecular formula C24H28FNO3S and a molecular weight of 429.56 g/mol. Its IUPAC name is N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methylsulfanylacetamide
PubChem CID122658465
Molecular FormulaC24H28FNO3S
Molecular Weight429.56 g/mol
Exact Mass429.18
IUPAC NameN-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC1CCC(Oc2ccc3c(c2)CCC(c2ccccc2F)O3)CC1
InChIInChI=1S/C24H28FNO3S/c1-30-15-24(27)26-17-7-9-18(10-8-17)28-19-11-13-22-16(14-19)6-12-23(29-22)20-4-2-3-5-21(20)25/h2-5,11,13-14,17-18,23H,6-10,12,15H2,1H3,(H,26,27)
InChIKeyTXABFGLBDKYUDC-UHFFFAOYSA-N
XLogP5.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methylsulfanylacetamide?
The IUPAC name of N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methylsulfanylacetamide (CID 122658465) is N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methylsulfanylacetamide is CSCC(=O)NC1CCC(Oc2ccc3c(c2)CCC(c2ccccc2F)O3)CC1.
What is the InChIKey of N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methylsulfanylacetamide?
The InChIKey is TXABFGLBDKYUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO3S/c1-30-15-24(27)26-17-7-9-18(10-8-17)28-19-11-13-22-16(14-19)6-12-23(29-22)20-4-2-3-5-21(20)25/h2-5,11,13-14,17-18,23H,6-10,12,15H2,1H3,(H,26,27).
What are the key properties of N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methylsulfanylacetamide?
N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methylsulfanylacetamide has a molecular weight of 429.56 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methylsulfanylacetamide is sourced from PubChem (CID 122658465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).