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

C25H25N5O2S — CID 89155993

IUPAC2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-(2-methylaziridin-1-yl)ethanone
SMILESCc1nc(NC(C)c2cccc(OCC(=O)N3CC3C)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H25N5O2S/c1-15-12-30(15)25(31)13-32-20-6-4-5-18(9-20)16(2)27-24-11-22(28-17(3)29-24)19-7-8-21-23(10-19)33-14-26-21/h4-11,14-16H,12-13H2,1-3H3,(H,27,28,29)
InChIKeyARFHQLKLKKOGCX-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.84
Rot. Bonds7

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

2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-(2-methylaziridin-1-yl)ethanone (PubChem CID 89155993) 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]-1-(2-methylaziridin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-(2-methylaziridin-1-yl)ethanone
PubChem CID89155993
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]-1-(2-methylaziridin-1-yl)ethanone
SMILESCc1nc(NC(C)c2cccc(OCC(=O)N3CC3C)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H25N5O2S/c1-15-12-30(15)25(31)13-32-20-6-4-5-18(9-20)16(2)27-24-11-22(28-17(3)29-24)19-7-8-21-23(10-19)33-14-26-21/h4-11,14-16H,12-13H2,1-3H3,(H,27,28,29)
InChIKeyARFHQLKLKKOGCX-UHFFFAOYSA-N
XLogP4.84
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-(2-methylaziridin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-N-cyclopropylacetamide
CID 70978154
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)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 123963190
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine
CID 127035732
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]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
(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
3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide
CID 127024718
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 127035516

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]-1-(2-methylaziridin-1-yl)ethanone?
The IUPAC name of 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-(2-methylaziridin-1-yl)ethanone (CID 89155993) is 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-(2-methylaziridin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-(2-methylaziridin-1-yl)ethanone?
The canonical SMILES for 2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-(2-methylaziridin-1-yl)ethanone is Cc1nc(NC(C)c2cccc(OCC(=O)N3CC3C)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]-1-(2-methylaziridin-1-yl)ethanone?
The InChIKey is ARFHQLKLKKOGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-15-12-30(15)25(31)13-32-20-6-4-5-18(9-20)16(2)27-24-11-22(28-17(3)29-24)19-7-8-21-23(10-19)33-14-26-21/h4-11,14-16H,12-13H2,1-3H3,(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]-1-(2-methylaziridin-1-yl)ethanone?
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-(2-methylaziridin-1-yl)ethanone has a molecular weight of 459.58 g/mol, XLogP of 4.84, 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]-1-(2-methylaziridin-1-yl)ethanone is sourced from PubChem (CID 89155993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).