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

C23H23F3N4O3S — CID 145096560

IUPAC3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
SMILESCCc1cnc(-c2cc(OC[C@@H]3CCOC3)cc(C(=O)NCc3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C23H23F3N4O3S/c1-2-19-11-28-21(34-19)17-5-16(6-18(7-17)33-13-14-3-4-32-12-14)20(31)27-8-15-9-29-22(30-10-15)23(24,25)26/h5-7,9-11,14H,2-4,8,12-13H2,1H3,(H,27,31)/t14-/m1/s1
InChIKeySXGPIKVDNFHMKI-CQSZACIVSA-N
MW492.52 g/mol
LogP4.53
Rot. Bonds8

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

3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide (PubChem CID 145096560) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
PubChem CID145096560
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC Name3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
SMILESCCc1cnc(-c2cc(OC[C@@H]3CCOC3)cc(C(=O)NCc3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C23H23F3N4O3S/c1-2-19-11-28-21(34-19)17-5-16(6-18(7-17)33-13-14-3-4-32-12-14)20(31)27-8-15-9-29-22(30-10-15)23(24,25)26/h5-7,9-11,14H,2-4,8,12-13H2,1H3,(H,27,31)/t14-/m1/s1
InChIKeySXGPIKVDNFHMKI-CQSZACIVSA-N
XLogP4.53
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
CID 121397360
3-(5-ethyl-1,3-thiazol-2-yl)-5-[(2R)-4-hydroxybutan-2-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
CID 145096550
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 146501360
3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 121397719
3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 121397161
N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]benzamide
CID 121397127
3-(5-ethyl-1,3-thiazol-2-yl)-N-[1-(6-methylpyridazin-3-yl)ethyl]-5-[[(3R)-oxolan-3-yl]methoxy]benzamide
CID 134328303
N-[(6-methylpyridazin-3-yl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]benzamide
CID 121397221
N-[(6-methylpyridazin-3-yl)methyl]-3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 121397366
methyl 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoate
CID 121397546
methyl 3-(5-chloro-1,3-thiazol-2-yl)-5-(oxolan-3-ylmethoxy)benzoate
CID 145096613
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
CID 146501372

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide?
The IUPAC name of 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide (CID 145096560) is 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide.
What is the SMILES notation for 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide?
The canonical SMILES for 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide is CCc1cnc(-c2cc(OC[C@@H]3CCOC3)cc(C(=O)NCc3cnc(C(F)(F)F)nc3)c2)s1.
What is the InChIKey of 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide?
The InChIKey is SXGPIKVDNFHMKI-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-2-19-11-28-21(34-19)17-5-16(6-18(7-17)33-13-14-3-4-32-12-14)20(31)27-8-15-9-29-22(30-10-15)23(24,25)26/h5-7,9-11,14H,2-4,8,12-13H2,1H3,(H,27,31)/t14-/m1/s1.
What are the key properties of 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide?
3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide has a molecular weight of 492.52 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide is sourced from PubChem (CID 145096560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).