N-(3-acetylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide

C21H23N5O3S — CID 95182105

IUPACN-(3-acetylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCC(=O)c1cccc(NC(=O)Cn2cnc3nc(N4CCC[C@H](C)C4)sc3c2=O)c1
InChIInChI=1S/C21H23N5O3S/c1-13-5-4-8-25(10-13)21-24-19-18(30-21)20(29)26(12-22-19)11-17(28)23-16-7-3-6-15(9-16)14(2)27/h3,6-7,9,12-13H,4-5,8,10-11H2,1-2H3,(H,23,28)/t13-/m0/s1
InChIKeySNEURXUUBYLFEA-ZDUSSCGKSA-N
MW425.51 g/mol
LogP2.93
Rot. Bonds5

About N-(3-acetylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide

N-(3-acetylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 95182105) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID95182105
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-(3-acetylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCC(=O)c1cccc(NC(=O)Cn2cnc3nc(N4CCC[C@H](C)C4)sc3c2=O)c1
InChIInChI=1S/C21H23N5O3S/c1-13-5-4-8-25(10-13)21-24-19-18(30-21)20(29)26(12-22-19)11-17(28)23-16-7-3-6-15(9-16)14(2)27/h3,6-7,9,12-13H,4-5,8,10-11H2,1-2H3,(H,23,28)/t13-/m0/s1
InChIKeySNEURXUUBYLFEA-ZDUSSCGKSA-N
XLogP2.93
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-methylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182058
2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 95182085
2-[2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 95182084
N-(4-fluorophenyl)-2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 51363498
2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 51363496
N-(4-methoxyphenyl)-2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 51363497
N-(3-acetylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50926914
N-(3-chloro-4-methoxyphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182055
N-(2-methoxyphenyl)-2-[2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182024
N-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182103
N-(2,4-dimethoxyphenyl)-2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 51363482
N-(4-acetylphenyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 51369169

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 95182105) is N-(3-acetylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is CC(=O)c1cccc(NC(=O)Cn2cnc3nc(N4CCC[C@H](C)C4)sc3c2=O)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is SNEURXUUBYLFEA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-13-5-4-8-25(10-13)21-24-19-18(30-21)20(29)26(12-22-19)11-17(28)23-16-7-3-6-15(9-16)14(2)27/h3,6-7,9,12-13H,4-5,8,10-11H2,1-2H3,(H,23,28)/t13-/m0/s1.
What are the key properties of N-(3-acetylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(3-acetylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 425.51 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 95182105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).