N-[6-[2-[(3-methoxyphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide

C21H18N4O3S — CID 51357946

IUPACN-[6-[2-[(3-methoxyphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1cccc(COc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)c1
InChIInChI=1S/C21H18N4O3S/c1-13(26)23-21-25-18-7-6-15(11-19(18)29-21)17-8-9-22-20(24-17)28-12-14-4-3-5-16(10-14)27-2/h3-11H,12H2,1-2H3,(H,23,25,26)
InChIKeyCAAPYGAYUZRWMF-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.30
Rot. Bonds6

About N-[6-[2-[(3-methoxyphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[2-[(3-methoxyphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 51357946) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[6-[2-[(3-methoxyphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-[(3-methoxyphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID51357946
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC NameN-[6-[2-[(3-methoxyphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1cccc(COc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)c1
InChIInChI=1S/C21H18N4O3S/c1-13(26)23-21-25-18-7-6-15(11-19(18)29-21)17-8-9-22-20(24-17)28-12-14-4-3-5-16(10-14)27-2/h3-11H,12H2,1-2H3,(H,23,25,26)
InChIKeyCAAPYGAYUZRWMF-UHFFFAOYSA-N
XLogP4.30
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[(3-methoxyphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-[(3-methoxyphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (CID 51357946) is N-[6-[2-[(3-methoxyphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-[(3-methoxyphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-[(3-methoxyphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is COc1cccc(COc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)c1.
What is the InChIKey of N-[6-[2-[(3-methoxyphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is CAAPYGAYUZRWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-13(26)23-21-25-18-7-6-15(11-19(18)29-21)17-8-9-22-20(24-17)28-12-14-4-3-5-16(10-14)27-2/h3-11H,12H2,1-2H3,(H,23,25,26).
What are the key properties of N-[6-[2-[(3-methoxyphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-[(3-methoxyphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 406.47 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[(3-methoxyphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 51357946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).