2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide

C24H25N5O2S — CID 70977962

IUPAC2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide
SMILESCc1nc(NC(C)c2cccc(OCC(=O)N(C)C)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H25N5O2S/c1-15(17-6-5-7-19(10-17)31-13-24(30)29(3)4)26-23-12-21(27-16(2)28-23)18-8-9-20-22(11-18)32-14-25-20/h5-12,14-15H,13H2,1-4H3,(H,26,27,28)
InChIKeyRETWRZHPIGIYRZ-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.70
Rot. Bonds7

About 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide

2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 70977962) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide
PubChem CID70977962
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide
SMILESCc1nc(NC(C)c2cccc(OCC(=O)N(C)C)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H25N5O2S/c1-15(17-6-5-7-19(10-17)31-13-24(30)29(3)4)26-23-12-21(27-16(2)28-23)18-8-9-20-22(11-18)32-14-25-20/h5-12,14-15H,13H2,1-4H3,(H,26,27,28)
InChIKeyRETWRZHPIGIYRZ-UHFFFAOYSA-N
XLogP4.70
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide
CID 70978788
6-(1,3-benzothiazol-6-yl)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 123963190
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 70978154
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-(2-methylaziridin-1-yl)ethanone
CID 89155993
1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol
CID 146486578
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine
CID 127035732
3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile
CID 70979611
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid
CID 175362575
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-morpholin-4-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine
CID 70977358
3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide
CID 127024718
N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine
CID 127035359
(E)-3-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-N-tert-butylprop-2-enamide
CID 127024677

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide (CID 70977962) is 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide is Cc1nc(NC(C)c2cccc(OCC(=O)N(C)C)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is RETWRZHPIGIYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-15(17-6-5-7-19(10-17)31-13-24(30)29(3)4)26-23-12-21(27-16(2)28-23)18-8-9-20-22(11-18)32-14-25-20/h5-12,14-15H,13H2,1-4H3,(H,26,27,28).
What are the key properties of 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide?
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 447.56 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 70977962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).