8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide

C29H23F3N2O2S — CID 123701508

IUPAC8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1CSc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C29H23F3N2O2S/c30-29(31,32)21-8-4-9-22(15-21)33-27(36)24-16-37-28-26(18-11-12-18)20(14-25(35)34(24)28)13-19-7-3-6-17-5-1-2-10-23(17)19/h1-10,14-15,18,24H,11-13,16H2,(H,33,36)
InChIKeyVLFYWCGQEHCXCG-UHFFFAOYSA-N
MW520.58 g/mol
LogP6.77
Rot. Bonds5

About 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide

8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide (PubChem CID 123701508) has the molecular formula C29H23F3N2O2S and a molecular weight of 520.58 g/mol. Its IUPAC name is 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound Name8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
PubChem CID123701508
Molecular FormulaC29H23F3N2O2S
Molecular Weight520.58 g/mol
Exact Mass520.14
IUPAC Name8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1CSc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C29H23F3N2O2S/c30-29(31,32)21-8-4-9-22(15-21)33-27(36)24-16-37-28-26(18-11-12-18)20(14-25(35)34(24)28)13-19-7-3-6-17-5-1-2-10-23(17)19/h1-10,14-15,18,24H,11-13,16H2,(H,33,36)
InChIKeyVLFYWCGQEHCXCG-UHFFFAOYSA-N
XLogP6.77
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide?
The IUPAC name of 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide (CID 123701508) is 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide.
What is the SMILES notation for 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide?
The canonical SMILES for 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)C1CSc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21.
What is the InChIKey of 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide?
The InChIKey is VLFYWCGQEHCXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N2O2S/c30-29(31,32)21-8-4-9-22(15-21)33-27(36)24-16-37-28-26(18-11-12-18)20(14-25(35)34(24)28)13-19-7-3-6-17-5-1-2-10-23(17)19/h1-10,14-15,18,24H,11-13,16H2,(H,33,36).
What are the key properties of 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide?
8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide has a molecular weight of 520.58 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 123701508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).