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

C22H19F2N5O2S — CID 50926879

IUPAC2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(2,4-difluorophenyl)methyl]acetamide
SMILESCN(Cc1ccccc1)c1nc2ncn(CC(=O)NCc3ccc(F)cc3F)c(=O)c2s1
InChIInChI=1S/C22H19F2N5O2S/c1-28(11-14-5-3-2-4-6-14)22-27-20-19(32-22)21(31)29(13-26-20)12-18(30)25-10-15-7-8-16(23)9-17(15)24/h2-9,13H,10-12H2,1H3,(H,25,30)
InChIKeyNUQHNUVLUMKYDV-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.08
Rot. Bonds7

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

2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(2,4-difluorophenyl)methyl]acetamide (PubChem CID 50926879) has the molecular formula C22H19F2N5O2S and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(2,4-difluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(2,4-difluorophenyl)methyl]acetamide
PubChem CID50926879
Molecular FormulaC22H19F2N5O2S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(2,4-difluorophenyl)methyl]acetamide
SMILESCN(Cc1ccccc1)c1nc2ncn(CC(=O)NCc3ccc(F)cc3F)c(=O)c2s1
InChIInChI=1S/C22H19F2N5O2S/c1-28(11-14-5-3-2-4-6-14)22-27-20-19(32-22)21(31)29(13-26-20)12-18(30)25-10-15-7-8-16(23)9-17(15)24/h2-9,13H,10-12H2,1H3,(H,25,30)
InChIKeyNUQHNUVLUMKYDV-UHFFFAOYSA-N
XLogP3.08
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2,4,6-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-methyl-N-(3-methylphenyl)acetamide
CID 51363462
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
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(diethylamino)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50784881
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
N-[(2,4-difluorophenyl)methyl]-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 90606120
N-[(2-fluorophenyl)methyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 9456009
2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 18203223
N-[(4-fluorophenyl)methyl]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182097
N-ethyl-1-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 53129061

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-[(2,4-difluorophenyl)methyl]acetamide?
The IUPAC name of 2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(2,4-difluorophenyl)methyl]acetamide (CID 50926879) is 2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(2,4-difluorophenyl)methyl]acetamide is CN(Cc1ccccc1)c1nc2ncn(CC(=O)NCc3ccc(F)cc3F)c(=O)c2s1.
What is the InChIKey of 2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(2,4-difluorophenyl)methyl]acetamide?
The InChIKey is NUQHNUVLUMKYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O2S/c1-28(11-14-5-3-2-4-6-14)22-27-20-19(32-22)21(31)29(13-26-20)12-18(30)25-10-15-7-8-16(23)9-17(15)24/h2-9,13H,10-12H2,1H3,(H,25,30).
What are the key properties of 2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(2,4-difluorophenyl)methyl]acetamide?
2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(2,4-difluorophenyl)methyl]acetamide has a molecular weight of 455.49 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(2,4-difluorophenyl)methyl]acetamide is sourced from PubChem (CID 50926879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).