N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-cyclopent-3-en-1-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine

C24H22N6OS — CID 171089215

IUPACN-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-cyclopent-3-en-1-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
SMILESC/N=C/C(=C\N)c1cc(OC2CC=CC2)c2c(Nc3ccc4ncsc4c3)ncnc2c1
InChIInChI=1S/C24H22N6OS/c1-26-12-16(11-25)15-8-20-23(21(9-15)31-18-4-2-3-5-18)24(28-13-27-20)30-17-6-7-19-22(10-17)32-14-29-19/h2-3,6-14,18H,4-5,25H2,1H3,(H,27,28,30)/b16-11+,26-12+
InChIKeyBXURLAHCVHOGLM-YPTLSZHJSA-N
MW442.55 g/mol
LogP5.08
Rot. Bonds6

About N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-cyclopent-3-en-1-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine

N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-cyclopent-3-en-1-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine (PubChem CID 171089215) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-cyclopent-3-en-1-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-cyclopent-3-en-1-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
PubChem CID171089215
Molecular FormulaC24H22N6OS
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC NameN-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-cyclopent-3-en-1-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
SMILESC/N=C/C(=C\N)c1cc(OC2CC=CC2)c2c(Nc3ccc4ncsc4c3)ncnc2c1
InChIInChI=1S/C24H22N6OS/c1-26-12-16(11-25)15-8-20-23(21(9-15)31-18-4-2-3-5-18)24(28-13-27-20)30-17-6-7-19-22(10-17)32-14-29-19/h2-3,6-14,18H,4-5,25H2,1H3,(H,27,28,30)/b16-11+,26-12+
InChIKeyBXURLAHCVHOGLM-YPTLSZHJSA-N
XLogP5.08
TPSA98.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-cyclopent-3-en-1-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine 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

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
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
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
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
[(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-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089328
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
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
[(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol
CID 171089380

Frequently Asked Questions

What is the IUPAC name of N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-cyclopent-3-en-1-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine?
The IUPAC name of 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) is N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-cyclopent-3-en-1-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-cyclopent-3-en-1-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-cyclopent-3-en-1-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine is C/N=C/C(=C\N)c1cc(OC2CC=CC2)c2c(Nc3ccc4ncsc4c3)ncnc2c1.
What is the InChIKey of N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-cyclopent-3-en-1-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine?
The InChIKey is BXURLAHCVHOGLM-YPTLSZHJSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-26-12-16(11-25)15-8-20-23(21(9-15)31-18-4-2-3-5-18)24(28-13-27-20)30-17-6-7-19-22(10-17)32-14-29-19/h2-3,6-14,18H,4-5,25H2,1H3,(H,27,28,30)/b16-11+,26-12+.
What are the key properties of N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-cyclopent-3-en-1-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine?
N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-cyclopent-3-en-1-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine has a molecular weight of 442.55 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-cyclopent-3-en-1-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 171089215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).