N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine

C28H25N5O2S — CID 58140124

IUPACN-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(CC4=NC(C)(C)CO4)cc23)ccc1Oc1ccc2scnc2c1
InChIInChI=1S/C28H25N5O2S/c1-17-10-19(5-8-24(17)35-20-6-9-25-23(13-20)31-16-36-25)32-27-21-11-18(4-7-22(21)29-15-30-27)12-26-33-28(2,3)14-34-26/h4-11,13,15-16H,12,14H2,1-3H3,(H,29,30,32)
InChIKeyXNENPENYWMAEJR-UHFFFAOYSA-N
MW495.61 g/mol
LogP6.83
Rot. Bonds6

About N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine

N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine (PubChem CID 58140124) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine
PubChem CID58140124
Molecular FormulaC28H25N5O2S
Molecular Weight495.61 g/mol
Exact Mass495.17
IUPAC NameN-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(CC4=NC(C)(C)CO4)cc23)ccc1Oc1ccc2scnc2c1
InChIInChI=1S/C28H25N5O2S/c1-17-10-19(5-8-24(17)35-20-6-9-25-23(13-20)31-16-36-25)32-27-21-11-18(4-7-22(21)29-15-30-27)12-26-33-28(2,3)14-34-26/h4-11,13,15-16H,12,14H2,1-3H3,(H,29,30,32)
InChIKeyXNENPENYWMAEJR-UHFFFAOYSA-N
XLogP6.83
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3-methyl-4-[(5-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine
CID 158157204
N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine;hydrochloride
CID 66937017
6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 149171552
N-[4-[4-(1,3-benzothiazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]oxolane-3-carboxamide
CID 70793789
6-[(4,4-dimethyl-5H-1,3-thiazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 58139887
6-[(4,4-dimethyloxolan-2-ylidene)amino]-N-[3-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]quinazolin-4-amine
CID 58139956
6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-(4-isoquinolin-7-yloxy-3-methylphenyl)quinazolin-4-amine;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)oxy]phenyl]quinazolin-4-amine;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3-methyl-4-[(2-methyl-1,3-benzoxazol-6-yl)oxy]phenyl]quinazolin-4-amine;6-[(4,4-dimethyloxolan-2-ylidene)amino]-N-[3-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]quinazolin-4-amine;6-[(4,4-dimethyloxolan-2-ylidene)amino]-N-[3-methyl-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]phenyl]quinazolin-4-amine;6-[(4,4-dimethyloxolan-2-ylidene)amino]-N-(3-methyl-4-quinolin-6-yloxyphenyl)quinazolin-4-amine
CID 159860027
6-[(2,2-difluoro-7-oxa-5-azaspiro[3.4]oct-5-en-6-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 159896098
N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)-6-(1,3-thiazol-2-ylmethyl)quinazolin-4-amine
CID 58139959
ethane;N-(7-methoxy-6-methylquinazolin-4-yl)-1,3-benzothiazol-5-amine
CID 144534778
4-N-[4-[(8-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]-3-methylphenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine
CID 137376389

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine?
The IUPAC name of 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) is N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine is Cc1cc(Nc2ncnc3ccc(CC4=NC(C)(C)CO4)cc23)ccc1Oc1ccc2scnc2c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine?
The InChIKey is XNENPENYWMAEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S/c1-17-10-19(5-8-24(17)35-20-6-9-25-23(13-20)31-16-36-25)32-27-21-11-18(4-7-22(21)29-15-30-27)12-26-33-28(2,3)14-34-26/h4-11,13,15-16H,12,14H2,1-3H3,(H,29,30,32).
What are the key properties of N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine?
N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine has a molecular weight of 495.61 g/mol, XLogP of 6.83, 6 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-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine is sourced from PubChem (CID 58140124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).