N-[4-[4-(1,3-benzothiazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]oxolane-3-carboxamide

C27H23N5O3S — CID 70793789

IUPACN-[4-[4-(1,3-benzothiazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]oxolane-3-carboxamide
SMILESCc1cc(Nc2ncnc3ccc(NC(=O)C4CCOC4)cc23)ccc1Oc1ccc2scnc2c1
InChIInChI=1S/C27H23N5O3S/c1-16-10-18(3-6-24(16)35-20-4-7-25-23(12-20)30-15-36-25)31-26-21-11-19(2-5-22(21)28-14-29-26)32-27(33)17-8-9-34-13-17/h2-7,10-12,14-15,17H,8-9,13H2,1H3,(H,32,33)(H,28,29,31)
InChIKeyOIJVFPCPUYMEQH-UHFFFAOYSA-N
MW497.58 g/mol
LogP6.06
Rot. Bonds6

About N-[4-[4-(1,3-benzothiazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]oxolane-3-carboxamide

N-[4-[4-(1,3-benzothiazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]oxolane-3-carboxamide (PubChem CID 70793789) has the molecular formula C27H23N5O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[4-[4-(1,3-benzothiazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(1,3-benzothiazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]oxolane-3-carboxamide
PubChem CID70793789
Molecular FormulaC27H23N5O3S
Molecular Weight497.58 g/mol
Exact Mass497.15
IUPAC NameN-[4-[4-(1,3-benzothiazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]oxolane-3-carboxamide
SMILESCc1cc(Nc2ncnc3ccc(NC(=O)C4CCOC4)cc23)ccc1Oc1ccc2scnc2c1
InChIInChI=1S/C27H23N5O3S/c1-16-10-18(3-6-24(16)35-20-4-7-25-23(12-20)30-15-36-25)31-26-21-11-19(2-5-22(21)28-14-29-26)32-27(33)17-8-9-34-13-17/h2-7,10-12,14-15,17H,8-9,13H2,1H3,(H,32,33)(H,28,29,31)
InChIKeyOIJVFPCPUYMEQH-UHFFFAOYSA-N
XLogP6.06
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine;hydrochloride
CID 66937017
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-(1,3-benzothiazol-6-yloxy)-3-methylphenyl]-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine
CID 58140039
N-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide
CID 162431941
N-[4-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)quinazolin-6-yl]but-2-ynamide
CID 170109098
N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-ethoxyquinazolin-4-amine;ethyl 4-[4-[4-(1,3-benzothiazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]oxypiperidine-1-carboxylate;[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl] 4-methylbenzenesulfonate;N-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]morpholine-4-carboxamide;4-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]oxy-N,N-dimethylpiperidine-1-carboxamide
CID 158853799
6-N-(4,5-dihydro-1,3-oxazol-2-yl)-4-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazoline-4,6-diamine;ethane;methanol
CID 143005182
ethane;N-(7-methoxy-6-methylquinazolin-4-yl)-1,3-benzothiazol-5-amine
CID 144534778
N-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]prop-2-enamide
CID 88975129
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
N-[4-(1,3-benzoxazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine
CID 58139893
3-[[2-(dimethylamino)acetyl]amino]-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide
CID 11613210

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,3-benzothiazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]oxolane-3-carboxamide?
The IUPAC name of N-[4-[4-(1,3-benzothiazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]oxolane-3-carboxamide (CID 70793789) is N-[4-[4-(1,3-benzothiazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]oxolane-3-carboxamide.
What is the SMILES notation for N-[4-[4-(1,3-benzothiazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]oxolane-3-carboxamide?
The canonical SMILES for N-[4-[4-(1,3-benzothiazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]oxolane-3-carboxamide is Cc1cc(Nc2ncnc3ccc(NC(=O)C4CCOC4)cc23)ccc1Oc1ccc2scnc2c1.
What is the InChIKey of N-[4-[4-(1,3-benzothiazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]oxolane-3-carboxamide?
The InChIKey is OIJVFPCPUYMEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S/c1-16-10-18(3-6-24(16)35-20-4-7-25-23(12-20)30-15-36-25)31-26-21-11-19(2-5-22(21)28-14-29-26)32-27(33)17-8-9-34-13-17/h2-7,10-12,14-15,17H,8-9,13H2,1H3,(H,32,33)(H,28,29,31).
What are the key properties of N-[4-[4-(1,3-benzothiazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]oxolane-3-carboxamide?
N-[4-[4-(1,3-benzothiazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]oxolane-3-carboxamide has a molecular weight of 497.58 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,3-benzothiazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]oxolane-3-carboxamide is sourced from PubChem (CID 70793789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).