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

C24H21N3O4S — CID 91755089

IUPAC3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)on1
InChIInChI=1S/C24H21N3O4S/c1-15-11-22(31-27-15)23(28)25-13-19-14-26-24(32-19)29-18-8-10-21-17(12-18)7-9-20(30-21)16-5-3-2-4-6-16/h2-6,8,10-12,14,20H,7,9,13H2,1H3,(H,25,28)
InChIKeyZOESFHPTHSURMY-UHFFFAOYSA-N
MW447.52 g/mol
LogP5.23
Rot. Bonds6

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

3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide (PubChem CID 91755089) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide
PubChem CID91755089
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)on1
InChIInChI=1S/C24H21N3O4S/c1-15-11-22(31-27-15)23(28)25-13-19-14-26-24(32-19)29-18-8-10-21-17(12-18)7-9-20(30-21)16-5-3-2-4-6-16/h2-6,8,10-12,14,20H,7,9,13H2,1H3,(H,25,28)
InChIKeyZOESFHPTHSURMY-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 3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide (CID 91755089) is 3-methyl-N-[[2-[(2-phenyl-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 3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)on1.
What is the InChIKey of 3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide?
The InChIKey is ZOESFHPTHSURMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-15-11-22(31-27-15)23(28)25-13-19-14-26-24(32-19)29-18-8-10-21-17(12-18)7-9-20(30-21)16-5-3-2-4-6-16/h2-6,8,10-12,14,20H,7,9,13H2,1H3,(H,25,28).
What are the key properties of 3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide?
3-methyl-N-[[2-[(2-phenyl-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 3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 91755089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).