5-tert-butyl-3-[3-[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]sulfanylphenyl]-1,2-oxazole

C30H37N5O3S — CID 66893805

IUPAC5-tert-butyl-3-[3-[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]sulfanylphenyl]-1,2-oxazole
SMILESCOc1cc2ncnc(Sc3cccc(-c4cc(C(C)(C)C)on4)c3)c2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C30H37N5O3S/c1-30(2,3)28-19-24(33-38-28)21-8-6-9-22(16-21)39-29-23-17-27(26(36-5)18-25(23)31-20-32-29)37-15-7-10-35-13-11-34(4)12-14-35/h6,8-9,16-20H,7,10-15H2,1-5H3
InChIKeyZICRWVRELMQRRK-UHFFFAOYSA-N
MW547.73 g/mol
LogP5.76
Rot. Bonds9

About 5-tert-butyl-3-[3-[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]sulfanylphenyl]-1,2-oxazole

5-tert-butyl-3-[3-[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]sulfanylphenyl]-1,2-oxazole (PubChem CID 66893805) has the molecular formula C30H37N5O3S and a molecular weight of 547.73 g/mol. Its IUPAC name is 5-tert-butyl-3-[3-[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]sulfanylphenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-tert-butyl-3-[3-[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]sulfanylphenyl]-1,2-oxazole
PubChem CID66893805
Molecular FormulaC30H37N5O3S
Molecular Weight547.73 g/mol
Exact Mass547.26
IUPAC Name5-tert-butyl-3-[3-[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]sulfanylphenyl]-1,2-oxazole
SMILESCOc1cc2ncnc(Sc3cccc(-c4cc(C(C)(C)C)on4)c3)c2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C30H37N5O3S/c1-30(2,3)28-19-24(33-38-28)21-8-6-9-22(16-21)39-29-23-17-27(26(36-5)18-25(23)31-20-32-29)37-15-7-10-35-13-11-34(4)12-14-35/h6,8-9,16-20H,7,10-15H2,1-5H3
InChIKeyZICRWVRELMQRRK-UHFFFAOYSA-N
XLogP5.76
TPSA76.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.73
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(5-tert-butyl-1,2-oxazol-3-yl)-[[3-[7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]sulfanylphenyl]carbamoyl]amino]-3-[3-[6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]sulfanylphenyl]urea
CID 91285141
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]sulfanylphenyl]urea
CID 58267964
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propoxy]-7-methoxyquinazolin-4-yl]oxyphenyl]urea
CID 141248837
N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 46225635
6,7-dimethoxy-4-phenylsulfanylquinazoline
CID 141248835
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyphenyl]urea
CID 56658305
4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride
CID 87678247
N-(5-tert-butyl-1,2-oxazol-3-yl)-6-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxynaphthalene-1-carboxamide
CID 59813849
7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine
CID 46225649
2-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]sulfanyl-1,3-thiazole
CID 57413470
4-(2,3-dihydroindol-1-yloxy)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline
CID 91423965
4-[(6-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline
CID 22030676

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[3-[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]sulfanylphenyl]-1,2-oxazole?
The IUPAC name of 5-tert-butyl-3-[3-[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]sulfanylphenyl]-1,2-oxazole (CID 66893805) is 5-tert-butyl-3-[3-[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]sulfanylphenyl]-1,2-oxazole.
What is the SMILES notation for 5-tert-butyl-3-[3-[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]sulfanylphenyl]-1,2-oxazole?
The canonical SMILES for 5-tert-butyl-3-[3-[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]sulfanylphenyl]-1,2-oxazole is COc1cc2ncnc(Sc3cccc(-c4cc(C(C)(C)C)on4)c3)c2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 5-tert-butyl-3-[3-[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]sulfanylphenyl]-1,2-oxazole?
The InChIKey is ZICRWVRELMQRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3S/c1-30(2,3)28-19-24(33-38-28)21-8-6-9-22(16-21)39-29-23-17-27(26(36-5)18-25(23)31-20-32-29)37-15-7-10-35-13-11-34(4)12-14-35/h6,8-9,16-20H,7,10-15H2,1-5H3.
What are the key properties of 5-tert-butyl-3-[3-[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]sulfanylphenyl]-1,2-oxazole?
5-tert-butyl-3-[3-[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]sulfanylphenyl]-1,2-oxazole has a molecular weight of 547.73 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[3-[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]sulfanylphenyl]-1,2-oxazole is sourced from PubChem (CID 66893805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).