6-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C22H28N4O4S — CID 100714041

IUPAC6-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)(C)c1ccc(OC[C@@H](O)Cn2cnc3nc(N4CCOCC4)sc3c2=O)cc1
InChIInChI=1S/C22H28N4O4S/c1-22(2,3)15-4-6-17(7-5-15)30-13-16(27)12-26-14-23-19-18(20(26)28)31-21(24-19)25-8-10-29-11-9-25/h4-7,14,16,27H,8-13H2,1-3H3/t16-/m0/s1
InChIKeyMNGIGLSCKLPDOD-INIZCTEOSA-N
MW444.56 g/mol
LogP2.43
Rot. Bonds6

About 6-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one

6-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 100714041) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 6-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID100714041
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name6-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)(C)c1ccc(OC[C@@H](O)Cn2cnc3nc(N4CCOCC4)sc3c2=O)cc1
InChIInChI=1S/C22H28N4O4S/c1-22(2,3)15-4-6-17(7-5-15)30-13-16(27)12-26-14-23-19-18(20(26)28)31-21(24-19)25-8-10-29-11-9-25/h4-7,14,16,27H,8-13H2,1-3H3/t16-/m0/s1
InChIKeyMNGIGLSCKLPDOD-INIZCTEOSA-N
XLogP2.43
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-(2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetate
CID 95920452
6-[2-(4-chlorophenyl)-2-oxoethyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 95920439
N-(3-methoxyphenyl)-2-(2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50784941
N-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785186
N-(2,4-dimethylphenyl)-2-(2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50784994
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one
CID 55535019
N-(3-chlorophenyl)-2-(2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50784939
5-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 30686366
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
N-(2-chloro-4-fluorophenyl)-2-(2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50784970
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
3-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-5-morpholin-4-yl-1,3,4-thiadiazole-2-thione
CID 47078258

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 100714041) is 6-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CC(C)(C)c1ccc(OC[C@@H](O)Cn2cnc3nc(N4CCOCC4)sc3c2=O)cc1.
What is the InChIKey of 6-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MNGIGLSCKLPDOD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-22(2,3)15-4-6-17(7-5-15)30-13-16(27)12-26-14-23-19-18(20(26)28)31-21(24-19)25-8-10-29-11-9-25/h4-7,14,16,27H,8-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 6-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
6-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 444.56 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 100714041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).