N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine;hydrochloride

C25H23ClN4O3S — CID 66937017

IUPACN-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine;hydrochloride
SMILESCOCCOc1ccc2ncnc(Nc3ccc(Oc4ccc5scnc5c4)c(C)c3)c2c1.Cl
InChIInChI=1S/C25H22N4O3S.ClH/c1-16-11-17(3-7-23(16)32-19-5-8-24-22(13-19)28-15-33-24)29-25-20-12-18(31-10-9-30-2)4-6-21(20)26-14-27-25;/h3-8,11-15H,9-10H2,1-2H3,(H,26,27,29);1H
InChIKeyXYYJJCAFSBPYPI-UHFFFAOYSA-N
MW495.00 g/mol
LogP6.53
Rot. Bonds8

About N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine;hydrochloride

N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine;hydrochloride (PubChem CID 66937017) has the molecular formula C25H23ClN4O3S and a molecular weight of 495.00 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine;hydrochloride
PubChem CID66937017
Molecular FormulaC25H23ClN4O3S
Molecular Weight495.00 g/mol
Exact Mass494.12
IUPAC NameN-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine;hydrochloride
SMILESCOCCOc1ccc2ncnc(Nc3ccc(Oc4ccc5scnc5c4)c(C)c3)c2c1.Cl
InChIInChI=1S/C25H22N4O3S.ClH/c1-16-11-17(3-7-23(16)32-19-5-8-24-22(13-19)28-15-33-24)29-25-20-12-18(31-10-9-30-2)4-6-21(20)26-14-27-25;/h3-8,11-15H,9-10H2,1-2H3,(H,26,27,29);1H
InChIKeyXYYJJCAFSBPYPI-UHFFFAOYSA-N
XLogP6.53
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.00
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzoxazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine
CID 58139893
N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine
CID 58140124
N-[4-[4-(1,3-benzothiazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]oxolane-3-carboxamide
CID 70793789
N-[4-(1,3-benzothiazol-6-yloxy)-3-methylphenyl]-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine
CID 58140039
2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl acetate
CID 16752578
ethane;N-(7-methoxy-6-methylquinazolin-4-yl)-1,3-benzothiazol-5-amine
CID 144534778
N-(3-chloro-4-imidazo[1,2-a]pyridin-7-yloxyphenyl)-6-(2-methoxyethoxy)quinazolin-4-amine
CID 58139975
N-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide
CID 58139961
4-methoxy-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]butan-2-one
CID 58139894
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 58139957
6-(2-cyclopropyloxyethoxy)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]quinazolin-4-amine
CID 58139939
4-(1,3-benzothiazol-5-yloxy)-3-methylaniline
CID 66937132

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine;hydrochloride?
The IUPAC name of N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine;hydrochloride (CID 66937017) is N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine;hydrochloride.
What is the SMILES notation for N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine;hydrochloride?
The canonical SMILES for N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine;hydrochloride is COCCOc1ccc2ncnc(Nc3ccc(Oc4ccc5scnc5c4)c(C)c3)c2c1.Cl.
What is the InChIKey of N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine;hydrochloride?
The InChIKey is XYYJJCAFSBPYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S.ClH/c1-16-11-17(3-7-23(16)32-19-5-8-24-22(13-19)28-15-33-24)29-25-20-12-18(31-10-9-30-2)4-6-21(20)26-14-27-25;/h3-8,11-15H,9-10H2,1-2H3,(H,26,27,29);1H.
What are the key properties of N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine;hydrochloride?
N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine;hydrochloride has a molecular weight of 495.00 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine;hydrochloride is sourced from PubChem (CID 66937017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).