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

C23H23F3N4O3S — CID 121397124

IUPAC3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC[C@@H]3CCCO3)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nn3)c2)s1
InChIInChI=1S/C23H23F3N4O3S/c1-13-11-27-22(34-13)16-8-15(9-18(10-16)33-12-17-4-3-7-32-17)21(31)28-14(2)19-5-6-20(30-29-19)23(24,25)26/h5-6,8-11,14,17H,3-4,7,12H2,1-2H3,(H,28,31)/t14-,17+/m1/s1
InChIKeyKNJYTDFISMIFTK-PBHICJAKSA-N
MW492.52 g/mol
LogP4.98
Rot. Bonds7

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

3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide (PubChem CID 121397124) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
PubChem CID121397124
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC Name3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC[C@@H]3CCCO3)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nn3)c2)s1
InChIInChI=1S/C23H23F3N4O3S/c1-13-11-27-22(34-13)16-8-15(9-18(10-16)33-12-17-4-3-7-32-17)21(31)28-14(2)19-5-6-20(30-29-19)23(24,25)26/h5-6,8-11,14,17H,3-4,7,12H2,1-2H3,(H,28,31)/t14-,17+/m1/s1
InChIKeyKNJYTDFISMIFTK-PBHICJAKSA-N
XLogP4.98
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?
The IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide (CID 121397124) is 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?
The canonical SMILES for 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide is Cc1cnc(-c2cc(OC[C@@H]3CCCO3)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nn3)c2)s1.
What is the InChIKey of 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?
The InChIKey is KNJYTDFISMIFTK-PBHICJAKSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-13-11-27-22(34-13)16-8-15(9-18(10-16)33-12-17-4-3-7-32-17)21(31)28-14(2)19-5-6-20(30-29-19)23(24,25)26/h5-6,8-11,14,17H,3-4,7,12H2,1-2H3,(H,28,31)/t14-,17+/m1/s1.
What are the key properties of 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide has a molecular weight of 492.52 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 121397124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).