N-(6-methyl-1,3-benzothiazol-2-yl)-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide

C23H19N5O3S — CID 46384186

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide
SMILESCc1ccc(-c2noc3c(=O)n(CCC(=O)Nc4nc5ccc(C)cc5s4)cnc23)cc1
InChIInChI=1S/C23H19N5O3S/c1-13-3-6-15(7-4-13)19-20-21(31-27-19)22(30)28(12-24-20)10-9-18(29)26-23-25-16-8-5-14(2)11-17(16)32-23/h3-8,11-12H,9-10H2,1-2H3,(H,25,26,29)
InChIKeyHNURDFLYUONVOX-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.31
Rot. Bonds5

About N-(6-methyl-1,3-benzothiazol-2-yl)-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide

N-(6-methyl-1,3-benzothiazol-2-yl)-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide (PubChem CID 46384186) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide
PubChem CID46384186
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide
SMILESCc1ccc(-c2noc3c(=O)n(CCC(=O)Nc4nc5ccc(C)cc5s4)cnc23)cc1
InChIInChI=1S/C23H19N5O3S/c1-13-3-6-15(7-4-13)19-20-21(31-27-19)22(30)28(12-24-20)10-9-18(29)26-23-25-16-8-5-14(2)11-17(16)32-23/h3-8,11-12H,9-10H2,1-2H3,(H,25,26,29)
InChIKeyHNURDFLYUONVOX-UHFFFAOYSA-N
XLogP4.31
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-methylphenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide
CID 50826975
N-(2-methoxy-5-methylphenyl)-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide
CID 50827167
N-[(4-methylphenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide
CID 50827110
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 18126296
3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)-N-(1-phenylethyl)propanamide
CID 50827199
N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propanamide
CID 110686960
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 2701434
2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 30935983
3-(4-iodo-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19549923
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19559947
N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18126299
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 30285351

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide (CID 46384186) is N-(6-methyl-1,3-benzothiazol-2-yl)-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide is Cc1ccc(-c2noc3c(=O)n(CCC(=O)Nc4nc5ccc(C)cc5s4)cnc23)cc1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide?
The InChIKey is HNURDFLYUONVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c1-13-3-6-15(7-4-13)19-20-21(31-27-19)22(30)28(12-24-20)10-9-18(29)26-23-25-16-8-5-14(2)11-17(16)32-23/h3-8,11-12H,9-10H2,1-2H3,(H,25,26,29).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide has a molecular weight of 445.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 46384186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).