3-(5-chloro-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxy-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide

C21H18ClF3N4O3S — CID 121397157

IUPAC3-(5-chloro-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxy-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1cc(O[C@H]2CCOC2)cc(-c2ncc(Cl)s2)c1)c1ccc(C(F)(F)F)nn1
InChIInChI=1S/C21H18ClF3N4O3S/c1-11(16-2-3-17(29-28-16)21(23,24)25)27-19(30)12-6-13(20-26-9-18(22)33-20)8-15(7-12)32-14-4-5-31-10-14/h2-3,6-9,11,14H,4-5,10H2,1H3,(H,27,30)/t11-,14+/m1/s1
InChIKeyWZQSUVWYIQCPQJ-RISCZKNCSA-N
MW498.91 g/mol
LogP4.93
Rot. Bonds6

About 3-(5-chloro-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxy-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide

3-(5-chloro-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxy-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide (PubChem CID 121397157) has the molecular formula C21H18ClF3N4O3S and a molecular weight of 498.91 g/mol. Its IUPAC name is 3-(5-chloro-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxy-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-(5-chloro-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxy-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
PubChem CID121397157
Molecular FormulaC21H18ClF3N4O3S
Molecular Weight498.91 g/mol
Exact Mass498.07
IUPAC Name3-(5-chloro-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxy-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1cc(O[C@H]2CCOC2)cc(-c2ncc(Cl)s2)c1)c1ccc(C(F)(F)F)nn1
InChIInChI=1S/C21H18ClF3N4O3S/c1-11(16-2-3-17(29-28-16)21(23,24)25)27-19(30)12-6-13(20-26-9-18(22)33-20)8-15(7-12)32-14-4-5-31-10-14/h2-3,6-9,11,14H,4-5,10H2,1H3,(H,27,30)/t11-,14+/m1/s1
InChIKeyWZQSUVWYIQCPQJ-RISCZKNCSA-N
XLogP4.93
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.91
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxy-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?
The IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxy-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide (CID 121397157) is 3-(5-chloro-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxy-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-(5-chloro-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxy-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?
The canonical SMILES for 3-(5-chloro-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxy-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide is C[C@@H](NC(=O)c1cc(O[C@H]2CCOC2)cc(-c2ncc(Cl)s2)c1)c1ccc(C(F)(F)F)nn1.
What is the InChIKey of 3-(5-chloro-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxy-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?
The InChIKey is WZQSUVWYIQCPQJ-RISCZKNCSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3S/c1-11(16-2-3-17(29-28-16)21(23,24)25)27-19(30)12-6-13(20-26-9-18(22)33-20)8-15(7-12)32-14-4-5-31-10-14/h2-3,6-9,11,14H,4-5,10H2,1H3,(H,27,30)/t11-,14+/m1/s1.
What are the key properties of 3-(5-chloro-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxy-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?
3-(5-chloro-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxy-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide has a molecular weight of 498.91 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxy-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 121397157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).