N-[(2-amino-4-pyridinyl)methyl]-2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide

C25H21FN4O3S — CID 91754749

IUPACN-[(2-amino-4-pyridinyl)methyl]-2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide
SMILESNc1cc(CNC(=O)c2cnc(Oc3ccc4c(c3)CCC(c3cccc(F)c3)O4)s2)ccn1
InChIInChI=1S/C25H21FN4O3S/c26-18-3-1-2-16(11-18)20-6-4-17-12-19(5-7-21(17)33-20)32-25-30-14-22(34-25)24(31)29-13-15-8-9-28-23(27)10-15/h1-3,5,7-12,14,20H,4,6,13H2,(H2,27,28)(H,29,31)
InChIKeyLIKFVQWPJZXEDT-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.05
Rot. Bonds6

About N-[(2-amino-4-pyridinyl)methyl]-2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide

N-[(2-amino-4-pyridinyl)methyl]-2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide (PubChem CID 91754749) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[(2-amino-4-pyridinyl)methyl]-2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-4-pyridinyl)methyl]-2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide
PubChem CID91754749
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC NameN-[(2-amino-4-pyridinyl)methyl]-2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide
SMILESNc1cc(CNC(=O)c2cnc(Oc3ccc4c(c3)CCC(c3cccc(F)c3)O4)s2)ccn1
InChIInChI=1S/C25H21FN4O3S/c26-18-3-1-2-16(11-18)20-6-4-17-12-19(5-7-21(17)33-20)32-25-30-14-22(34-25)24(31)29-13-15-8-9-28-23(27)10-15/h1-3,5,7-12,14,20H,4,6,13H2,(H2,27,28)(H,29,31)
InChIKeyLIKFVQWPJZXEDT-UHFFFAOYSA-N
XLogP5.05
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-4-pyridinyl)methyl]-2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2-amino-4-pyridinyl)methyl]-2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide (CID 91754749) is N-[(2-amino-4-pyridinyl)methyl]-2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2-amino-4-pyridinyl)methyl]-2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2-amino-4-pyridinyl)methyl]-2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide is Nc1cc(CNC(=O)c2cnc(Oc3ccc4c(c3)CCC(c3cccc(F)c3)O4)s2)ccn1.
What is the InChIKey of N-[(2-amino-4-pyridinyl)methyl]-2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide?
The InChIKey is LIKFVQWPJZXEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c26-18-3-1-2-16(11-18)20-6-4-17-12-19(5-7-21(17)33-20)32-25-30-14-22(34-25)24(31)29-13-15-8-9-28-23(27)10-15/h1-3,5,7-12,14,20H,4,6,13H2,(H2,27,28)(H,29,31).
What are the key properties of N-[(2-amino-4-pyridinyl)methyl]-2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide?
N-[(2-amino-4-pyridinyl)methyl]-2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide has a molecular weight of 476.53 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-4-pyridinyl)methyl]-2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91754749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).