3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one

C24H23F3N4O2S — CID 46846628

IUPAC3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)sc4ccc(C(F)(F)F)cc43)c2)nc1
InChIInChI=1S/C24H23F3N4O2S/c1-30(2)9-4-10-33-19-13-28-22(29-14-19)17-6-3-5-16(11-17)15-31-20-12-18(24(25,26)27)7-8-21(20)34-23(31)32/h3,5-8,11-14H,4,9-10,15H2,1-2H3
InChIKeyRTJHIWRBKAFNKS-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.92
Rot. Bonds8

About 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one

3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one (PubChem CID 46846628) has the molecular formula C24H23F3N4O2S and a molecular weight of 488.54 g/mol. Its IUPAC name is 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one
PubChem CID46846628
Molecular FormulaC24H23F3N4O2S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)sc4ccc(C(F)(F)F)cc43)c2)nc1
InChIInChI=1S/C24H23F3N4O2S/c1-30(2)9-4-10-33-19-13-28-22(29-14-19)17-6-3-5-16(11-17)15-31-20-12-18(24(25,26)27)7-8-21(20)34-23(31)32/h3,5-8,11-14H,4,9-10,15H2,1-2H3
InChIKeyRTJHIWRBKAFNKS-UHFFFAOYSA-N
XLogP4.92
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-prop-1-en-2-yl-1,3-benzoxazol-2-one
CID 89013607
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 58485971
2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid
CID 58486061
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-4-nitro-1,3-benzoxazol-2-one
CID 58486086
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-[hydroxy(oxido)amino]iodanuidyl-1,3-benzoxazol-2-one
CID 163757384
methyl 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridine-5-carboxylate
CID 58486033
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride
CID 67444864
3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide
CID 59484854
5-bromo-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;5-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 161105789
2-N-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-methoxypyridine-2,3-diamine
CID 130351658
1-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-6-methyl-3H-pyrrolo[2,3-b]pyridin-2-one
CID 71228676
5-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 162568225

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one (CID 46846628) is 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one is CN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)sc4ccc(C(F)(F)F)cc43)c2)nc1.
What is the InChIKey of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one?
The InChIKey is RTJHIWRBKAFNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2S/c1-30(2)9-4-10-33-19-13-28-22(29-14-19)17-6-3-5-16(11-17)15-31-20-12-18(24(25,26)27)7-8-21(20)34-23(31)32/h3,5-8,11-14H,4,9-10,15H2,1-2H3.
What are the key properties of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one?
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one has a molecular weight of 488.54 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 46846628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).