N-[[2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide

C24H21N3O4S — CID 71509623

IUPACN-[[2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide
SMILESCc1ccccc1C1CCc2cc(Oc3ncc(CNC(=O)c4ccno4)s3)ccc2O1
InChIInChI=1S/C24H21N3O4S/c1-15-4-2-3-5-19(15)21-8-6-16-12-17(7-9-20(16)30-21)29-24-26-14-18(32-24)13-25-23(28)22-10-11-27-31-22/h2-5,7,9-12,14,21H,6,8,13H2,1H3,(H,25,28)
InChIKeyIZVCCXYIIJXEFS-UHFFFAOYSA-N
MW447.52 g/mol
LogP5.23
Rot. Bonds6

About N-[[2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide

N-[[2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide (PubChem CID 71509623) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[[2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide
PubChem CID71509623
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC NameN-[[2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide
SMILESCc1ccccc1C1CCc2cc(Oc3ncc(CNC(=O)c4ccno4)s3)ccc2O1
InChIInChI=1S/C24H21N3O4S/c1-15-4-2-3-5-19(15)21-8-6-16-12-17(7-9-20(16)30-21)29-24-26-14-18(32-24)13-25-23(28)22-10-11-27-31-22/h2-5,7,9-12,14,21H,6,8,13H2,1H3,(H,25,28)
InChIKeyIZVCCXYIIJXEFS-UHFFFAOYSA-N
XLogP5.23
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide (CID 71509623) is N-[[2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide is Cc1ccccc1C1CCc2cc(Oc3ncc(CNC(=O)c4ccno4)s3)ccc2O1.
What is the InChIKey of N-[[2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide?
The InChIKey is IZVCCXYIIJXEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-15-4-2-3-5-19(15)21-8-6-16-12-17(7-9-20(16)30-21)29-24-26-14-18(32-24)13-25-23(28)22-10-11-27-31-22/h2-5,7,9-12,14,21H,6,8,13H2,1H3,(H,25,28).
What are the key properties of N-[[2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide?
N-[[2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 71509623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).