N-[5-methyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]-2-phenoxyacetamide

C26H25N3O4S — CID 53030413

IUPACN-[5-methyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]-2-phenoxyacetamide
SMILESCc1ccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)c(NC(=O)COc2ccccc2)c1
InChIInChI=1S/C26H25N3O4S/c1-17-11-12-22(20(13-17)28-24(30)16-32-19-7-3-2-4-8-19)33-15-18-14-25(31)29-21-9-5-6-10-23(21)34-26(29)27-18/h2-4,7-8,11-14H,5-6,9-10,15-16H2,1H3,(H,28,30)
InChIKeyWUDSUTSSDXPVAK-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.54
Rot. Bonds7

About N-[5-methyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]-2-phenoxyacetamide

N-[5-methyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]-2-phenoxyacetamide (PubChem CID 53030413) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[5-methyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[5-methyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]-2-phenoxyacetamide
PubChem CID53030413
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC NameN-[5-methyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]-2-phenoxyacetamide
SMILESCc1ccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)c(NC(=O)COc2ccccc2)c1
InChIInChI=1S/C26H25N3O4S/c1-17-11-12-22(20(13-17)28-24(30)16-32-19-7-3-2-4-8-19)33-15-18-14-25(31)29-21-9-5-6-10-23(21)34-26(29)27-18/h2-4,7-8,11-14H,5-6,9-10,15-16H2,1H3,(H,28,30)
InChIKeyWUDSUTSSDXPVAK-UHFFFAOYSA-N
XLogP4.54
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-methyl-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-phenoxyacetamide
CID 53092358
N-[5-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(3-methylphenoxy)acetamide
CID 53092280
4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile
CID 8858504
2-(3,4-dimethylphenoxy)-N-[5-methyl-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]acetamide
CID 53092411
4-tert-butyl-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]benzamide
CID 46258509
N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide
CID 20874361
N-[5-methyl-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-phenylsulfanylacetamide
CID 53092367
2-(4-methylphenoxy)-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]acetamide
CID 46355856
N-[5-chloro-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(3-methylphenoxy)acetamide
CID 53092245
N-[4-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(3-methylphenoxy)acetamide
CID 53092322
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(3-methylbutanoylamino)benzoate
CID 46343564
2-(chloromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2534975

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]-2-phenoxyacetamide?
The IUPAC name of N-[5-methyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]-2-phenoxyacetamide (CID 53030413) is N-[5-methyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[5-methyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]-2-phenoxyacetamide?
The canonical SMILES for N-[5-methyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]-2-phenoxyacetamide is Cc1ccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)c(NC(=O)COc2ccccc2)c1.
What is the InChIKey of N-[5-methyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]-2-phenoxyacetamide?
The InChIKey is WUDSUTSSDXPVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-17-11-12-22(20(13-17)28-24(30)16-32-19-7-3-2-4-8-19)33-15-18-14-25(31)29-21-9-5-6-10-23(21)34-26(29)27-18/h2-4,7-8,11-14H,5-6,9-10,15-16H2,1H3,(H,28,30).
What are the key properties of N-[5-methyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]-2-phenoxyacetamide?
N-[5-methyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]-2-phenoxyacetamide has a molecular weight of 475.57 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 53030413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).