N-[5-(4-hydroxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid

C25H18F3N3O6S — CID 136962128

IUPACN-[5-(4-hydroxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1nc(-c2ccncc2)c(-c2ccc(O)cc2)s1)C1COc2ccccc2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H17N3O4S.C2HF3O2/c27-16-7-5-15(6-8-16)21-20(14-9-11-24-12-10-14)25-23(31-21)26-22(28)19-13-29-17-3-1-2-4-18(17)30-19;3-2(4,5)1(6)7/h1-12,19,27H,13H2,(H,25,26,28);(H,6,7)
InChIKeyAIGQRGUQKMHQBR-UHFFFAOYSA-N
MW545.50 g/mol
LogP4.99
Rot. Bonds4

About N-[5-(4-hydroxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[5-(4-hydroxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 136962128) has the molecular formula C25H18F3N3O6S and a molecular weight of 545.50 g/mol. Its IUPAC name is N-[5-(4-hydroxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[5-(4-hydroxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID136962128
Molecular FormulaC25H18F3N3O6S
Molecular Weight545.50 g/mol
Exact Mass545.09
IUPAC NameN-[5-(4-hydroxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1nc(-c2ccncc2)c(-c2ccc(O)cc2)s1)C1COc2ccccc2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H17N3O4S.C2HF3O2/c27-16-7-5-15(6-8-16)21-20(14-9-11-24-12-10-14)25-23(31-21)26-22(28)19-13-29-17-3-1-2-4-18(17)30-19;3-2(4,5)1(6)7/h1-12,19,27H,13H2,(H,25,26,28);(H,6,7)
InChIKeyAIGQRGUQKMHQBR-UHFFFAOYSA-N
XLogP4.99
TPSA130.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.50
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-(4-hydroxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3R)-N-(4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117074662
N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5056270
N-[5-[(dimethylamino)methyl]-4-pyridin-3-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 162659964
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3576515
(3S)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7136506
N-(4-propan-2-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18164690
(3S)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2210025
N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108749292
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4604908
N-[4-(pyridin-4-ylmethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 133185346
N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2950293
N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4075154

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-hydroxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[5-(4-hydroxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 136962128) is N-[5-(4-hydroxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[5-(4-hydroxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[5-(4-hydroxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1nc(-c2ccncc2)c(-c2ccc(O)cc2)s1)C1COc2ccccc2O1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-(4-hydroxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AIGQRGUQKMHQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4S.C2HF3O2/c27-16-7-5-15(6-8-16)21-20(14-9-11-24-12-10-14)25-23(31-21)26-22(28)19-13-29-17-3-1-2-4-18(17)30-19;3-2(4,5)1(6)7/h1-12,19,27H,13H2,(H,25,26,28);(H,6,7).
What are the key properties of N-[5-(4-hydroxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[5-(4-hydroxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 545.50 g/mol, XLogP of 4.99, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-hydroxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136962128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).