3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide

C22H20F3N3O3S — CID 121397138

IUPAC3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC3COC3)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C22H20F3N3O3S/c1-12-8-27-21(32-12)16-5-15(6-17(7-16)31-18-10-30-11-18)20(29)28-13(2)14-3-4-19(26-9-14)22(23,24)25/h3-9,13,18H,10-11H2,1-2H3,(H,28,29)/t13-/m1/s1
InChIKeyNAXHTXVAPBZYNR-CYBMUJFWSA-N
MW463.48 g/mol
LogP4.80
Rot. Bonds6

About 3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide

3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide (PubChem CID 121397138) has the molecular formula C22H20F3N3O3S and a molecular weight of 463.48 g/mol. Its IUPAC name is 3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide.

Molecular Properties

Compound Name3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
PubChem CID121397138
Molecular FormulaC22H20F3N3O3S
Molecular Weight463.48 g/mol
Exact Mass463.12
IUPAC Name3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC3COC3)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C22H20F3N3O3S/c1-12-8-27-21(32-12)16-5-15(6-17(7-16)31-18-10-30-11-18)20(29)28-13(2)14-3-4-19(26-9-14)22(23,24)25/h3-9,13,18H,10-11H2,1-2H3,(H,28,29)/t13-/m1/s1
InChIKeyNAXHTXVAPBZYNR-CYBMUJFWSA-N
XLogP4.80
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
The IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide (CID 121397138) is 3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide.
What is the SMILES notation for 3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
The canonical SMILES for 3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide is Cc1cnc(-c2cc(OC3COC3)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nc3)c2)s1.
What is the InChIKey of 3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
The InChIKey is NAXHTXVAPBZYNR-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20F3N3O3S/c1-12-8-27-21(32-12)16-5-15(6-17(7-16)31-18-10-30-11-18)20(29)28-13(2)14-3-4-19(26-9-14)22(23,24)25/h3-9,13,18H,10-11H2,1-2H3,(H,28,29)/t13-/m1/s1.
What are the key properties of 3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide has a molecular weight of 463.48 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide is sourced from PubChem (CID 121397138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).