[6-[2-(1,3-benzothiazol-2-ylamino)ethoxy]-7-methoxyquinazolin-4-yl]-(4-methoxyphenyl)methanone

C26H22N4O4S — CID 148588374

IUPAC[6-[2-(1,3-benzothiazol-2-ylamino)ethoxy]-7-methoxyquinazolin-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2ncnc3cc(OC)c(OCCNc4nc5ccccc5s4)cc23)cc1
InChIInChI=1S/C26H22N4O4S/c1-32-17-9-7-16(8-10-17)25(31)24-18-13-22(21(33-2)14-20(18)28-15-29-24)34-12-11-27-26-30-19-5-3-4-6-23(19)35-26/h3-10,13-15H,11-12H2,1-2H3,(H,27,30)
InChIKeyNADQOJJTSJJHBI-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.98
Rot. Bonds9

About [6-[2-(1,3-benzothiazol-2-ylamino)ethoxy]-7-methoxyquinazolin-4-yl]-(4-methoxyphenyl)methanone

[6-[2-(1,3-benzothiazol-2-ylamino)ethoxy]-7-methoxyquinazolin-4-yl]-(4-methoxyphenyl)methanone (PubChem CID 148588374) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is [6-[2-(1,3-benzothiazol-2-ylamino)ethoxy]-7-methoxyquinazolin-4-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[6-[2-(1,3-benzothiazol-2-ylamino)ethoxy]-7-methoxyquinazolin-4-yl]-(4-methoxyphenyl)methanone
PubChem CID148588374
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Name[6-[2-(1,3-benzothiazol-2-ylamino)ethoxy]-7-methoxyquinazolin-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2ncnc3cc(OC)c(OCCNc4nc5ccccc5s4)cc23)cc1
InChIInChI=1S/C26H22N4O4S/c1-32-17-9-7-16(8-10-17)25(31)24-18-13-22(21(33-2)14-20(18)28-15-29-24)34-12-11-27-26-30-19-5-3-4-6-23(19)35-26/h3-10,13-15H,11-12H2,1-2H3,(H,27,30)
InChIKeyNADQOJJTSJJHBI-UHFFFAOYSA-N
XLogP4.98
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine
CID 137332065
2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-phenylacetamide
CID 44591701
n-(6-{[6,7-Bis(methyloxy)quinolin-4-yl]oxy}-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 11305951
N-(benzo[d]thiazol-2-yl)-2-((6,7-dimethoxyquinolin-4-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 24960670
N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide
CID 44582237
3,4-dimethoxy-N-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]benzamide
CID 1745852
4-(1,3-Benzothiazol-2-ylamino)-6-methoxy-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile
CID 44586612
2-(6-methoxy-7-(3-morpholinopropoxy)quinazolin-4-ylamino)-N-phenylthiazole-4-carboxamide
CID 44591670
5-(6-methoxy-7-(3-morpholinopropoxy)quinazolin-4-ylamino)-N-phenylthiophene-2-carboxamide
CID 44591671
N-[6-(6,7-dimethoxy-quinolin-4-yloxy)-benzothiazol-2-yl]-3-methyl-benzamide
CID 11282834
2-[[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 46202626
2-[[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 46202627

Frequently Asked Questions

What is the IUPAC name of [6-[2-(1,3-benzothiazol-2-ylamino)ethoxy]-7-methoxyquinazolin-4-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [6-[2-(1,3-benzothiazol-2-ylamino)ethoxy]-7-methoxyquinazolin-4-yl]-(4-methoxyphenyl)methanone (CID 148588374) is [6-[2-(1,3-benzothiazol-2-ylamino)ethoxy]-7-methoxyquinazolin-4-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [6-[2-(1,3-benzothiazol-2-ylamino)ethoxy]-7-methoxyquinazolin-4-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [6-[2-(1,3-benzothiazol-2-ylamino)ethoxy]-7-methoxyquinazolin-4-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2ncnc3cc(OC)c(OCCNc4nc5ccccc5s4)cc23)cc1.
What is the InChIKey of [6-[2-(1,3-benzothiazol-2-ylamino)ethoxy]-7-methoxyquinazolin-4-yl]-(4-methoxyphenyl)methanone?
The InChIKey is NADQOJJTSJJHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-32-17-9-7-16(8-10-17)25(31)24-18-13-22(21(33-2)14-20(18)28-15-29-24)34-12-11-27-26-30-19-5-3-4-6-23(19)35-26/h3-10,13-15H,11-12H2,1-2H3,(H,27,30).
What are the key properties of [6-[2-(1,3-benzothiazol-2-ylamino)ethoxy]-7-methoxyquinazolin-4-yl]-(4-methoxyphenyl)methanone?
[6-[2-(1,3-benzothiazol-2-ylamino)ethoxy]-7-methoxyquinazolin-4-yl]-(4-methoxyphenyl)methanone has a molecular weight of 486.55 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(1,3-benzothiazol-2-ylamino)ethoxy]-7-methoxyquinazolin-4-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 148588374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).