2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C23H23N5O3S — CID 50926861

IUPAC2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2cnc3nc(N(C)Cc4ccccc4)sc3c2=O)cc1
InChIInChI=1S/C23H23N5O3S/c1-27(13-17-6-4-3-5-7-17)23-26-21-20(32-23)22(30)28(15-25-21)14-19(29)24-12-16-8-10-18(31-2)11-9-16/h3-11,15H,12-14H2,1-2H3,(H,24,29)
InChIKeyQUSHGGIERXTYKL-UHFFFAOYSA-N
MW449.54 g/mol
LogP2.81
Rot. Bonds8

About 2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 50926861) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID50926861
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2cnc3nc(N(C)Cc4ccccc4)sc3c2=O)cc1
InChIInChI=1S/C23H23N5O3S/c1-27(13-17-6-4-3-5-7-17)23-26-21-20(32-23)22(30)28(15-25-21)14-19(29)24-12-16-8-10-18(31-2)11-9-16/h3-11,15H,12-14H2,1-2H3,(H,24,29)
InChIKeyQUSHGGIERXTYKL-UHFFFAOYSA-N
XLogP2.81
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(2,4-difluorophenyl)methyl]acetamide
CID 50926879
2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 51363440
2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 51363470
2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 95181975
2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-methyl-N-(3-methylphenyl)acetamide
CID 51363462
N-benzyl-2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 1433640
N-[(4-methoxyphenyl)methyl]-2-[methyl-(3-methyl-1-phenylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]acetamide
CID 53195758
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(diethylamino)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50784881
N-[(4-methoxyphenyl)methyl]-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 46290325
2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 52999815
N-[(4-methoxyphenyl)methyl]-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 45498403
2-[benzyl(methyl)amino]-6-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 50926860

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 50926861) is 2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)Cn2cnc3nc(N(C)Cc4ccccc4)sc3c2=O)cc1.
What is the InChIKey of 2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is QUSHGGIERXTYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-27(13-17-6-4-3-5-7-17)23-26-21-20(32-23)22(30)28(15-25-21)14-19(29)24-12-16-8-10-18(31-2)11-9-16/h3-11,15H,12-14H2,1-2H3,(H,24,29).
What are the key properties of 2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 449.54 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 50926861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).