1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethynyl]phenyl]urea

C31H39N5O3 — CID 129060843

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethynyl]phenyl]urea
SMILESCc1cc(C#Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)ccc1OCCCN1CCN(C)CC1
InChIInChI=1S/C31H39N5O3/c1-23-21-25(11-14-27(23)38-20-6-15-36-18-16-35(5)17-19-36)8-7-24-9-12-26(13-10-24)32-30(37)33-29-22-28(39-34-29)31(2,3)4/h9-14,21-22H,6,15-20H2,1-5H3,(H2,32,33,34,37)
InChIKeyAFWDQXJBGHZHLS-UHFFFAOYSA-N
MW529.69 g/mol
LogP5.34
Rot. Bonds7

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethynyl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethynyl]phenyl]urea (PubChem CID 129060843) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethynyl]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethynyl]phenyl]urea
PubChem CID129060843
Molecular FormulaC31H39N5O3
Molecular Weight529.69 g/mol
Exact Mass529.31
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethynyl]phenyl]urea
SMILESCc1cc(C#Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)ccc1OCCCN1CCN(C)CC1
InChIInChI=1S/C31H39N5O3/c1-23-21-25(11-14-27(23)38-20-6-15-36-18-16-35(5)17-19-36)8-7-24-9-12-26(13-10-24)32-30(37)33-29-22-28(39-34-29)31(2,3)4/h9-14,21-22H,6,15-20H2,1-5H3,(H2,32,33,34,37)
InChIKeyAFWDQXJBGHZHLS-UHFFFAOYSA-N
XLogP5.34
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]urea
CID 118665886
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-iodo-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]phenyl]urea
CID 139417936
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-fluoro-3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea
CID 118669368
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-morpholin-4-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea
CID 118665905
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea
CID 51029973
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
CID 24889216
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-prop-1-ynylphenyl)urea
CID 118669274
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(Z)-3-methanimidoyl-4-[4-(3-morpholin-4-ylpropoxy)-1H-pyrrol-2-yl]but-3-en-1-ynyl]phenyl]urea;ethane
CID 144998041
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;ethane
CID 144997954
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-yl]urea
CID 139418012
2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[4-fluoro-3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]phenyl]acetamide
CID 159434390
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]urea;ethane
CID 144998040

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethynyl]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethynyl]phenyl]urea (CID 129060843) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethynyl]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethynyl]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethynyl]phenyl]urea is Cc1cc(C#Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)ccc1OCCCN1CCN(C)CC1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethynyl]phenyl]urea?
The InChIKey is AFWDQXJBGHZHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-23-21-25(11-14-27(23)38-20-6-15-36-18-16-35(5)17-19-36)8-7-24-9-12-26(13-10-24)32-30(37)33-29-22-28(39-34-29)31(2,3)4/h9-14,21-22H,6,15-20H2,1-5H3,(H2,32,33,34,37).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethynyl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethynyl]phenyl]urea has a molecular weight of 529.69 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethynyl]phenyl]urea is sourced from PubChem (CID 129060843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).