1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]sulfanylphenyl]urea

C30H36N6O4S — CID 58267964

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]sulfanylphenyl]urea
SMILESCOc1cc2c(Sc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)ncnc2cc1OCCN1CCCCC1
InChIInChI=1S/C30H36N6O4S/c1-30(2,3)26-18-27(35-40-26)34-29(37)33-20-9-8-10-21(15-20)41-28-22-16-24(38-4)25(17-23(22)31-19-32-28)39-14-13-36-11-6-5-7-12-36/h8-10,15-19H,5-7,11-14H2,1-4H3,(H2,33,34,35,37)
InChIKeyQDJLCNJBBOFDBZ-UHFFFAOYSA-N
MW576.72 g/mol
LogP6.58
Rot. Bonds9

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]sulfanylphenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]sulfanylphenyl]urea (PubChem CID 58267964) has the molecular formula C30H36N6O4S and a molecular weight of 576.72 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]sulfanylphenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]sulfanylphenyl]urea
PubChem CID58267964
Molecular FormulaC30H36N6O4S
Molecular Weight576.72 g/mol
Exact Mass576.25
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]sulfanylphenyl]urea
SMILESCOc1cc2c(Sc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)ncnc2cc1OCCN1CCCCC1
InChIInChI=1S/C30H36N6O4S/c1-30(2,3)26-18-27(35-40-26)34-29(37)33-20-9-8-10-21(15-20)41-28-22-16-24(38-4)25(17-23(22)31-19-32-28)39-14-13-36-11-6-5-7-12-36/h8-10,15-19H,5-7,11-14H2,1-4H3,(H2,33,34,35,37)
InChIKeyQDJLCNJBBOFDBZ-UHFFFAOYSA-N
XLogP6.58
TPSA114.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]sulfanylphenyl]urea?
The IUPAC name of 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) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]sulfanylphenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]sulfanylphenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]sulfanylphenyl]urea is COc1cc2c(Sc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)ncnc2cc1OCCN1CCCCC1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]sulfanylphenyl]urea?
The InChIKey is QDJLCNJBBOFDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4S/c1-30(2,3)26-18-27(35-40-26)34-29(37)33-20-9-8-10-21(15-20)41-28-22-16-24(38-4)25(17-23(22)31-19-32-28)39-14-13-36-11-6-5-7-12-36/h8-10,15-19H,5-7,11-14H2,1-4H3,(H2,33,34,35,37).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]sulfanylphenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]sulfanylphenyl]urea has a molecular weight of 576.72 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]sulfanylphenyl]urea is sourced from PubChem (CID 58267964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).