2-[[2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide

C25H21N3O4S — CID 91754838

IUPAC2-[[2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ccncc1)c1cnc(Oc2ccc3c(c2)CCC(c2cccc(O)c2)O3)s1
InChIInChI=1S/C25H21N3O4S/c29-19-3-1-2-17(12-19)21-6-4-18-13-20(5-7-22(18)32-21)31-25-28-15-23(33-25)24(30)27-14-16-8-10-26-11-9-16/h1-3,5,7-13,15,21,29H,4,6,14H2,(H,27,30)
InChIKeyJQBYXEGFVGDNSD-UHFFFAOYSA-N
MW459.53 g/mol
LogP5.03
Rot. Bonds6

About 2-[[2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide

2-[[2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 91754838) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-[[2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
PubChem CID91754838
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name2-[[2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ccncc1)c1cnc(Oc2ccc3c(c2)CCC(c2cccc(O)c2)O3)s1
InChIInChI=1S/C25H21N3O4S/c29-19-3-1-2-17(12-19)21-6-4-18-13-20(5-7-22(18)32-21)31-25-28-15-23(33-25)24(30)27-14-16-8-10-26-11-9-16/h1-3,5,7-13,15,21,29H,4,6,14H2,(H,27,30)
InChIKeyJQBYXEGFVGDNSD-UHFFFAOYSA-N
XLogP5.03
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide (CID 91754838) is 2-[[2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide is O=C(NCc1ccncc1)c1cnc(Oc2ccc3c(c2)CCC(c2cccc(O)c2)O3)s1.
What is the InChIKey of 2-[[2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is JQBYXEGFVGDNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c29-19-3-1-2-17(12-19)21-6-4-18-13-20(5-7-22(18)32-21)31-25-28-15-23(33-25)24(30)27-14-16-8-10-26-11-9-16/h1-3,5,7-13,15,21,29H,4,6,14H2,(H,27,30).
What are the key properties of 2-[[2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide?
2-[[2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91754838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).