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

C24H23N5O3S — CID 50926860

IUPAC2-[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
SMILESCc1ccc2c(c1)N(C(=O)Cn1cnc3nc(N(C)Cc4ccccc4)sc3c1=O)CCO2
InChIInChI=1S/C24H23N5O3S/c1-16-8-9-19-18(12-16)29(10-11-32-19)20(30)14-28-15-25-22-21(23(28)31)33-24(26-22)27(2)13-17-6-4-3-5-7-17/h3-9,12,15H,10-11,13-14H2,1-2H3
InChIKeyXTXYCSXZCJPPNL-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.22
Rot. Bonds5

About 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

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 (PubChem CID 50926860) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID50926860
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name2-[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
SMILESCc1ccc2c(c1)N(C(=O)Cn1cnc3nc(N(C)Cc4ccccc4)sc3c1=O)CCO2
InChIInChI=1S/C24H23N5O3S/c1-16-8-9-19-18(12-16)29(10-11-32-19)20(30)14-28-15-25-22-21(23(28)31)33-24(26-22)27(2)13-17-6-4-3-5-7-17/h3-9,12,15H,10-11,13-14H2,1-2H3
InChIKeyXTXYCSXZCJPPNL-UHFFFAOYSA-N
XLogP3.22
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.22
H-Bond Donors ≤ 50
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-methyl-N-(3-methylphenyl)acetamide
CID 51363462
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-[(4-methoxyphenyl)methyl]acetamide
CID 50926861
2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(2,4-difluorophenyl)methyl]acetamide
CID 50926879
3-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-oxo-N-propylquinazoline-7-carboxamide
CID 50844404
1-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]indole-3-carbaldehyde
CID 46858673
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methylphenoxy)ethanone
CID 110714286
2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 50841342
2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880523
2-(4-fluorophenyl)-3-(hydroxymethyl)-5-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 91887273

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)N(C(=O)Cn1cnc3nc(N(C)Cc4ccccc4)sc3c1=O)CCO2.
What is the InChIKey of 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?
The InChIKey is XTXYCSXZCJPPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-16-8-9-19-18(12-16)29(10-11-32-19)20(30)14-28-15-25-22-21(23(28)31)33-24(26-22)27(2)13-17-6-4-3-5-7-17/h3-9,12,15H,10-11,13-14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 461.55 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50926860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).