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

C23H27N7OS — CID 171088853

IUPACN-[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
SMILESC/N=C/C(=C\N)c1cc(OCCN(C)C)c2c(Nc3ccc4c(c3)SCN4)ncnc2c1
InChIInChI=1S/C23H27N7OS/c1-25-12-16(11-24)15-8-19-22(20(9-15)31-7-6-30(2)3)23(27-13-26-19)29-17-4-5-18-21(10-17)32-14-28-18/h4-5,8-13,28H,6-7,14,24H2,1-3H3,(H,26,27,29)/b16-11+,25-12+
InChIKeyJLUWQPAUERXYRM-JVITUXBSSA-N
MW449.58 g/mol
LogP3.79
Rot. Bonds8

About 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

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 (PubChem CID 171088853) has the molecular formula C23H27N7OS and a molecular weight of 449.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID171088853
Molecular FormulaC23H27N7OS
Molecular Weight449.58 g/mol
Exact Mass449.20
IUPAC NameN-[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
SMILESC/N=C/C(=C\N)c1cc(OCCN(C)C)c2c(Nc3ccc4c(c3)SCN4)ncnc2c1
InChIInChI=1S/C23H27N7OS/c1-25-12-16(11-24)15-8-19-22(20(9-15)31-7-6-30(2)3)23(27-13-26-19)29-17-4-5-18-21(10-17)32-14-28-18/h4-5,8-13,28H,6-7,14,24H2,1-3H3,(H,26,27,29)/b16-11+,25-12+
InChIKeyJLUWQPAUERXYRM-JVITUXBSSA-N
XLogP3.79
TPSA100.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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
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-(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
N-[5-[(3-methyloxetan-3-yl)methoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine
CID 171088963
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
7-[1-amino-3-[2-(dimethylamino)ethylimino]prop-1-en-2-yl]-N-(2-phenyl-4-pyridinyl)quinazolin-4-amine
CID 178018487
6-[2-(dimethylamino)ethoxy]-N-(1H-indazol-5-yl)-7-methoxyquinazolin-4-amine
CID 141159368
2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate
CID 171419914
1-N-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]quinazolin-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 130463674

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C/C(=C\N)c1cc(OCCN(C)C)c2c(Nc3ccc4c(c3)SCN4)ncnc2c1.
What is the InChIKey of 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?
The InChIKey is JLUWQPAUERXYRM-JVITUXBSSA-N. The full InChI is InChI=1S/C23H27N7OS/c1-25-12-16(11-24)15-8-19-22(20(9-15)31-7-6-30(2)3)23(27-13-26-19)29-17-4-5-18-21(10-17)32-14-28-18/h4-5,8-13,28H,6-7,14,24H2,1-3H3,(H,26,27,29)/b16-11+,25-12+.
What are the key properties of 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?
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 has a molecular weight of 449.58 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171088853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).