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

C25H25N5O2S — CID 70978154

IUPAC2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclopropylacetamide
SMILESCc1nc(NC(C)c2cccc(OCC(=O)NC3CC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H25N5O2S/c1-15(17-4-3-5-20(10-17)32-13-25(31)30-19-7-8-19)27-24-12-22(28-16(2)29-24)18-6-9-21-23(11-18)33-14-26-21/h3-6,9-12,14-15,19H,7-8,13H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyCGUJSFDIDSIRHE-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.89
Rot. Bonds8

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

2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclopropylacetamide (PubChem CID 70978154) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclopropylacetamide
PubChem CID70978154
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclopropylacetamide
SMILESCc1nc(NC(C)c2cccc(OCC(=O)NC3CC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H25N5O2S/c1-15(17-4-3-5-20(10-17)32-13-25(31)30-19-7-8-19)27-24-12-22(28-16(2)29-24)18-6-9-21-23(11-18)33-14-26-21/h3-6,9-12,14-15,19H,7-8,13H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyCGUJSFDIDSIRHE-UHFFFAOYSA-N
XLogP4.89
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.89
H-Bond Donors ≤ 52
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
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-(2-methylaziridin-1-yl)ethanone
CID 89155993
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide
CID 70977962
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
1-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol
CID 70978250
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 127035516
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
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70979535

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-cyclopropylacetamide?
The IUPAC name of 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclopropylacetamide (CID 70978154) is 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclopropylacetamide?
The canonical SMILES for 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclopropylacetamide is Cc1nc(NC(C)c2cccc(OCC(=O)NC3CC3)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-cyclopropylacetamide?
The InChIKey is CGUJSFDIDSIRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-15(17-4-3-5-20(10-17)32-13-25(31)30-19-7-8-19)27-24-12-22(28-16(2)29-24)18-6-9-21-23(11-18)33-14-26-21/h3-6,9-12,14-15,19H,7-8,13H2,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclopropylacetamide?
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclopropylacetamide has a molecular weight of 459.58 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 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-cyclopropylacetamide is sourced from PubChem (CID 70978154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).