2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide

C23H27N5O3S — CID 50833609

IUPAC2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESC=CCn1c(=O)c2sc(N3CCCCC3)nc2n(CC(=O)NCc2ccc(C)cc2)c1=O
InChIInChI=1S/C23H27N5O3S/c1-3-11-27-21(30)19-20(25-22(32-19)26-12-5-4-6-13-26)28(23(27)31)15-18(29)24-14-17-9-7-16(2)8-10-17/h3,7-10H,1,4-6,11-15H2,2H3,(H,24,29)
InChIKeyXLXGWZLXPVXILL-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.42
Rot. Bonds7

About 2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide

2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 50833609) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
PubChem CID50833609
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESC=CCn1c(=O)c2sc(N3CCCCC3)nc2n(CC(=O)NCc2ccc(C)cc2)c1=O
InChIInChI=1S/C23H27N5O3S/c1-3-11-27-21(30)19-20(25-22(32-19)26-12-5-4-6-13-26)28(23(27)31)15-18(29)24-14-17-9-7-16(2)8-10-17/h3,7-10H,1,4-6,11-15H2,2H3,(H,24,29)
InChIKeyXLXGWZLXPVXILL-UHFFFAOYSA-N
XLogP2.42
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 46391077
2-[6-(2,3-dimethylphenyl)-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 95920560
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 92726920
N-[(4-fluorophenyl)methyl]-2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53206030
2-(6-ethyl-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-phenylacetamide
CID 46390951
N-(3,5-dimethylphenyl)-2-(5,7-dioxo-6-propyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 46390994
2-[7-(furan-2-yl)-4-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 30836720
N-[(4-methoxyphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 50833105
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 108997193
2-(5,7-dioxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 50833615
N-(4-ethoxyphenyl)-2-(6-ethyl-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 50833505
N-(3,5-difluorophenyl)-2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 50833077

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide (CID 50833609) is 2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide is C=CCn1c(=O)c2sc(N3CCCCC3)nc2n(CC(=O)NCc2ccc(C)cc2)c1=O.
What is the InChIKey of 2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is XLXGWZLXPVXILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-3-11-27-21(30)19-20(25-22(32-19)26-12-5-4-6-13-26)28(23(27)31)15-18(29)24-14-17-9-7-16(2)8-10-17/h3,7-10H,1,4-6,11-15H2,2H3,(H,24,29).
What are the key properties of 2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide?
2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 453.57 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 50833609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).