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

C21H18N4O2S — CID 51357945

IUPACN-[6-[2-[(3-methylphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(OCc4cccc(C)c4)n3)cc2s1
InChIInChI=1S/C21H18N4O2S/c1-13-4-3-5-15(10-13)12-27-20-22-9-8-17(24-20)16-6-7-18-19(11-16)28-21(25-18)23-14(2)26/h3-11H,12H2,1-2H3,(H,23,25,26)
InChIKeyXTMYKBNYKBZVLQ-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.60
Rot. Bonds5

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

N-[6-[2-[(3-methylphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 51357945) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[6-[2-[(3-methylphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-[(3-methylphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID51357945
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC NameN-[6-[2-[(3-methylphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(OCc4cccc(C)c4)n3)cc2s1
InChIInChI=1S/C21H18N4O2S/c1-13-4-3-5-15(10-13)12-27-20-22-9-8-17(24-20)16-6-7-18-19(11-16)28-21(25-18)23-14(2)26/h3-11H,12H2,1-2H3,(H,23,25,26)
InChIKeyXTMYKBNYKBZVLQ-UHFFFAOYSA-N
XLogP4.60
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[(3-methylphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-[(3-methylphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (CID 51357945) is N-[6-[2-[(3-methylphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-[(3-methylphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-[(3-methylphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3ccnc(OCc4cccc(C)c4)n3)cc2s1.
What is the InChIKey of N-[6-[2-[(3-methylphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is XTMYKBNYKBZVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-13-4-3-5-15(10-13)12-27-20-22-9-8-17(24-20)16-6-7-18-19(11-16)28-21(25-18)23-14(2)26/h3-11H,12H2,1-2H3,(H,23,25,26).
What are the key properties of N-[6-[2-[(3-methylphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-[(3-methylphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 390.47 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[(3-methylphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 51357945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).