2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-3-one

C23H21F3N6O5S — CID 137197788

IUPAC2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-3-one
SMILESCC(C)(O)c1nc(C2([C@@H](O)c3nc4ccc5c(N)nsc5c4c(=O)[nH]3)OCCNC2=O)ccc1C(F)(F)F
InChIInChI=1S/C23H21F3N6O5S/c1-21(2,36)15-10(23(24,25)26)4-6-12(30-15)22(20(35)28-7-8-37-22)16(33)18-29-11-5-3-9-14(38-32-17(9)27)13(11)19(34)31-18/h3-6,16,33,36H,7-8H2,1-2H3,(H2,27,32)(H,28,35)(H,29,31,34)/t16-,22?/m0/s1
InChIKeyYPGQRIKMPCOKKG-CISYCMJJSA-N
MW550.52 g/mol
LogP1.83
Rot. Bonds4

About 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-3-one

2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-3-one (PubChem CID 137197788) has the molecular formula C23H21F3N6O5S and a molecular weight of 550.52 g/mol. Its IUPAC name is 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-3-one.

Molecular Properties

Compound Name2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-3-one
PubChem CID137197788
Molecular FormulaC23H21F3N6O5S
Molecular Weight550.52 g/mol
Exact Mass550.12
IUPAC Name2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-3-one
SMILESCC(C)(O)c1nc(C2([C@@H](O)c3nc4ccc5c(N)nsc5c4c(=O)[nH]3)OCCNC2=O)ccc1C(F)(F)F
InChIInChI=1S/C23H21F3N6O5S/c1-21(2,36)15-10(23(24,25)26)4-6-12(30-15)22(20(35)28-7-8-37-22)16(33)18-29-11-5-3-9-14(38-32-17(9)27)13(11)19(34)31-18/h3-6,16,33,36H,7-8H2,1-2H3,(H2,27,32)(H,28,35)(H,29,31,34)/t16-,22?/m0/s1
InChIKeyYPGQRIKMPCOKKG-CISYCMJJSA-N
XLogP1.83
TPSA176.34 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-3-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]-2-methylmorpholin-3-one
CID 161193692
3-amino-7-propan-2-yl-8H-[1,2]thiazolo[5,4-f]quinazolin-9-one
CID 136960117
2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-methyl-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one
CID 136506715
2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[5-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-3-one
CID 137157804
2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]morpholin-3-one
CID 137014914
2-(1-aminoethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900820
6-iodo-2-propan-2-yl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097427
3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106894
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanol
CID 604588
3-[hydroxy(pyridin-2-yl)methyl]-4-(trifluoromethyl)phenol
CID 155099237
6-chloro-2-[(1R)-1-hydroxyethyl]-3H-quinazolin-4-one
CID 137201177
5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one
CID 137083401

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-3-one?
The IUPAC name of 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-3-one (CID 137197788) is 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-3-one.
What is the SMILES notation for 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-3-one?
The canonical SMILES for 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-3-one is CC(C)(O)c1nc(C2([C@@H](O)c3nc4ccc5c(N)nsc5c4c(=O)[nH]3)OCCNC2=O)ccc1C(F)(F)F.
What is the InChIKey of 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-3-one?
The InChIKey is YPGQRIKMPCOKKG-CISYCMJJSA-N. The full InChI is InChI=1S/C23H21F3N6O5S/c1-21(2,36)15-10(23(24,25)26)4-6-12(30-15)22(20(35)28-7-8-37-22)16(33)18-29-11-5-3-9-14(38-32-17(9)27)13(11)19(34)31-18/h3-6,16,33,36H,7-8H2,1-2H3,(H2,27,32)(H,28,35)(H,29,31,34)/t16-,22?/m0/s1.
What are the key properties of 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-3-one?
2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-3-one has a molecular weight of 550.52 g/mol, XLogP of 1.83, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-3-one is sourced from PubChem (CID 137197788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).