(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate

C19H22N2O4S — CID 98530022

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate
SMILESO=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C19H22N2O4S/c22-15-4-14(20-17-21(15)1-2-26-17)10-25-16(23)9-18-5-12-3-13(6-18)8-19(24,7-12)11-18/h1-2,4,12-13,24H,3,5-11H2/t12-,13-,18?,19?/m1/s1
InChIKeyDKJUYNVEAHSJFU-NYYJTOMGSA-N
MW374.46 g/mol
LogP2.52
Rot. Bonds4

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate (PubChem CID 98530022) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate
PubChem CID98530022
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate
SMILESO=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C19H22N2O4S/c22-15-4-14(20-17-21(15)1-2-26-17)10-25-16(23)9-18-5-12-3-13(6-18)8-19(24,7-12)11-18/h1-2,4,12-13,24H,3,5-11H2/t12-,13-,18?,19?/m1/s1
InChIKeyDKJUYNVEAHSJFU-NYYJTOMGSA-N
XLogP2.52
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126750
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174409
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632199
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(cyclohexanecarbonylamino)acetate
CID 3943546
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-thiophen-3-ylacetate
CID 3903214
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 4009223
N-(1-adamantyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 51168939
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739261
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-fluorophenoxy)acetate
CID 7791374
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793434
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-ethylbenzoate
CID 2659498
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7681283

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate (CID 98530022) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate is O=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate?
The InChIKey is DKJUYNVEAHSJFU-NYYJTOMGSA-N. The full InChI is InChI=1S/C19H22N2O4S/c22-15-4-14(20-17-21(15)1-2-26-17)10-25-16(23)9-18-5-12-3-13(6-18)8-19(24,7-12)11-18/h1-2,4,12-13,24H,3,5-11H2/t12-,13-,18?,19?/m1/s1.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate has a molecular weight of 374.46 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate is sourced from PubChem (CID 98530022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).