2-[10-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]-1,3-thiazole-5-carboxylic acid

C24H24F3N3O3S — CID 123471584

IUPAC2-[10-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCCN(Cc3cccc(C(F)(F)F)c3)c3ccccc3OCC2)s1
InChIInChI=1S/C24H24F3N3O3S/c25-24(26,27)18-7-5-6-17(14-18)16-30-11-4-3-10-29(23-28-15-21(34-23)22(31)32)12-13-33-20-9-2-1-8-19(20)30/h1-2,5-9,14-15H,3-4,10-13,16H2,(H,31,32)
InChIKeyBQPNYQYWEVLRNW-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.55
Rot. Bonds4

About 2-[10-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]-1,3-thiazole-5-carboxylic acid

2-[10-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 123471584) has the molecular formula C24H24F3N3O3S and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-[10-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[10-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID123471584
Molecular FormulaC24H24F3N3O3S
Molecular Weight491.54 g/mol
Exact Mass491.15
IUPAC Name2-[10-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCCN(Cc3cccc(C(F)(F)F)c3)c3ccccc3OCC2)s1
InChIInChI=1S/C24H24F3N3O3S/c25-24(26,27)18-7-5-6-17(14-18)16-30-11-4-3-10-29(23-28-15-21(34-23)22(31)32)12-13-33-20-9-2-1-8-19(20)30/h1-2,5-9,14-15H,3-4,10-13,16H2,(H,31,32)
InChIKeyBQPNYQYWEVLRNW-UHFFFAOYSA-N
XLogP5.55
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[10-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]-1,3-thiazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[10-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]-1,3-thiazole-5-carboxylic acid (CID 123471584) is 2-[10-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[10-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[10-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2CCCCN(Cc3cccc(C(F)(F)F)c3)c3ccccc3OCC2)s1.
What is the InChIKey of 2-[10-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is BQPNYQYWEVLRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3S/c25-24(26,27)18-7-5-6-17(14-18)16-30-11-4-3-10-29(23-28-15-21(34-23)22(31)32)12-13-33-20-9-2-1-8-19(20)30/h1-2,5-9,14-15H,3-4,10-13,16H2,(H,31,32).
What are the key properties of 2-[10-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]-1,3-thiazole-5-carboxylic acid?
2-[10-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 491.54 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 123471584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).