N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide

C26H27FN2O3S — CID 122658300

IUPACN-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NC2CCC(Oc3ccc4c(c3)CCC(c3ccccc3F)O4)CC2)cs1
InChIInChI=1S/C26H27FN2O3S/c1-16-28-23(15-33-16)26(30)29-18-7-9-19(10-8-18)31-20-11-13-24-17(14-20)6-12-25(32-24)21-4-2-3-5-22(21)27/h2-5,11,13-15,18-19,25H,6-10,12H2,1H3,(H,29,30)
InChIKeyGKEJYCKHXSELBO-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.78
Rot. Bonds5

About N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide

N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 122658300) has the molecular formula C26H27FN2O3S and a molecular weight of 466.58 g/mol. Its IUPAC name is N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID122658300
Molecular FormulaC26H27FN2O3S
Molecular Weight466.58 g/mol
Exact Mass466.17
IUPAC NameN-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NC2CCC(Oc3ccc4c(c3)CCC(c3ccccc3F)O4)CC2)cs1
InChIInChI=1S/C26H27FN2O3S/c1-16-28-23(15-33-16)26(30)29-18-7-9-19(10-8-18)31-20-11-13-24-17(14-20)6-12-25(32-24)21-4-2-3-5-22(21)27/h2-5,11,13-15,18-19,25H,6-10,12H2,1H3,(H,29,30)
InChIKeyGKEJYCKHXSELBO-UHFFFAOYSA-N
XLogP5.78
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 122658300) is N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NC2CCC(Oc3ccc4c(c3)CCC(c3ccccc3F)O4)CC2)cs1.
What is the InChIKey of N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is GKEJYCKHXSELBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3S/c1-16-28-23(15-33-16)26(30)29-18-7-9-19(10-8-18)31-20-11-13-24-17(14-20)6-12-25(32-24)21-4-2-3-5-22(21)27/h2-5,11,13-15,18-19,25H,6-10,12H2,1H3,(H,29,30).
What are the key properties of N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122658300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).