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

C25H21FN4O3S — CID 91754783

IUPAC2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide
SMILESCc1nccc(CNC(=O)c2cnc(Oc3ccc4c(c3)CCC(c3cccc(F)c3)O4)s2)n1
InChIInChI=1S/C25H21FN4O3S/c1-15-27-10-9-19(30-15)13-28-24(31)23-14-29-25(34-23)32-20-6-8-22-17(12-20)5-7-21(33-22)16-3-2-4-18(26)11-16/h2-4,6,8-12,14,21H,5,7,13H2,1H3,(H,28,31)
InChIKeySVCZKWSFRBCNDE-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.17
Rot. Bonds6

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

2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 91754783) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide
PubChem CID91754783
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC Name2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide
SMILESCc1nccc(CNC(=O)c2cnc(Oc3ccc4c(c3)CCC(c3cccc(F)c3)O4)s2)n1
InChIInChI=1S/C25H21FN4O3S/c1-15-27-10-9-19(30-15)13-28-24(31)23-14-29-25(34-23)32-20-6-8-22-17(12-20)5-7-21(33-22)16-3-2-4-18(26)11-16/h2-4,6,8-12,14,21H,5,7,13H2,1H3,(H,28,31)
InChIKeySVCZKWSFRBCNDE-UHFFFAOYSA-N
XLogP5.17
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide (CID 91754783) is 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide is Cc1nccc(CNC(=O)c2cnc(Oc3ccc4c(c3)CCC(c3cccc(F)c3)O4)s2)n1.
What is the InChIKey of 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is SVCZKWSFRBCNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c1-15-27-10-9-19(30-15)13-28-24(31)23-14-29-25(34-23)32-20-6-8-22-17(12-20)5-7-21(33-22)16-3-2-4-18(26)11-16/h2-4,6,8-12,14,21H,5,7,13H2,1H3,(H,28,31).
What are the key properties of 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide?
2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 476.53 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91754783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).