N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[(2S,3R)-2-methyloxetan-3-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine

C23H22N6O2S — CID 171088910

IUPACN-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[(2S,3R)-2-methyloxetan-3-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
SMILESC/N=C/C(=CN)c1cc(O[C@@H]2CO[C@H]2C)c2c(Nc3ccc4ncsc4c3)ncnc2c1
InChIInChI=1S/C23H22N6O2S/c1-13-20(10-30-13)31-19-6-14(15(8-24)9-25-2)5-18-22(19)23(27-11-26-18)29-16-3-4-17-21(7-16)32-12-28-17/h3-9,11-13,20H,10,24H2,1-2H3,(H,26,27,29)/b15-8?,25-9+/t13-,20+/m0/s1
InChIKeyGKJUOMFPGXHEMS-ILRQUTFLSA-N
MW446.54 g/mol
LogP4.15
Rot. Bonds6

About N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[(2S,3R)-2-methyloxetan-3-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine

N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[(2S,3R)-2-methyloxetan-3-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine (PubChem CID 171088910) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[(2S,3R)-2-methyloxetan-3-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[(2S,3R)-2-methyloxetan-3-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
PubChem CID171088910
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC NameN-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[(2S,3R)-2-methyloxetan-3-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
SMILESC/N=C/C(=CN)c1cc(O[C@@H]2CO[C@H]2C)c2c(Nc3ccc4ncsc4c3)ncnc2c1
InChIInChI=1S/C23H22N6O2S/c1-13-20(10-30-13)31-19-6-14(15(8-24)9-25-2)5-18-22(19)23(27-11-26-18)29-16-3-4-17-21(7-16)32-12-28-17/h3-9,11-13,20H,10,24H2,1-2H3,(H,26,27,29)/b15-8?,25-9+/t13-,20+/m0/s1
InChIKeyGKJUOMFPGXHEMS-ILRQUTFLSA-N
XLogP4.15
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[(2S,3R)-2-methyloxetan-3-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine with MolForge

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Related Compounds

N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-cyclopent-3-en-1-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089215
N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089015
2-[(1R)-1-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxyethyl]propane-1,3-diol
CID 171089265
[(Z)-2-[4-(1,3-benzothiazol-6-ylamino)-5-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-7-yl]-3-imino-3-methoxyprop-1-enyl]-methylazanium
CID 171089360
N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[1-(oxetan-3-yl)propoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine
CID 171089122
N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[2-(dimethylamino)ethoxy]quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine
CID 171088853
7-[(E)-1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-ol;1-methyl-3,4-dihydro-2H-pyridine
CID 171089532
3-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2,3-dihydro-1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one
CID 171088773
7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[2-(azetidin-1-yl)ethoxy]-N-(3-ethenylsulfanyl-4-methylphenyl)quinazolin-4-amine
CID 171089526
(3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one
CID 171088846
N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089368
N-[7-(1-methylpyrazol-4-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088990

Frequently Asked Questions

What is the IUPAC name of N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[(2S,3R)-2-methyloxetan-3-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine?
The IUPAC name of N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[(2S,3R)-2-methyloxetan-3-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine (CID 171088910) is N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[(2S,3R)-2-methyloxetan-3-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[(2S,3R)-2-methyloxetan-3-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[(2S,3R)-2-methyloxetan-3-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine is C/N=C/C(=CN)c1cc(O[C@@H]2CO[C@H]2C)c2c(Nc3ccc4ncsc4c3)ncnc2c1.
What is the InChIKey of N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[(2S,3R)-2-methyloxetan-3-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine?
The InChIKey is GKJUOMFPGXHEMS-ILRQUTFLSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-13-20(10-30-13)31-19-6-14(15(8-24)9-25-2)5-18-22(19)23(27-11-26-18)29-16-3-4-17-21(7-16)32-12-28-17/h3-9,11-13,20H,10,24H2,1-2H3,(H,26,27,29)/b15-8?,25-9+/t13-,20+/m0/s1.
What are the key properties of N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[(2S,3R)-2-methyloxetan-3-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine?
N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[(2S,3R)-2-methyloxetan-3-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine has a molecular weight of 446.54 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[(2S,3R)-2-methyloxetan-3-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 171088910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).