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

C32H42N6O4 — CID 144998041

IUPAC1-(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
SMILESCC.[H]/N=C/C(C#Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1)=C\c1cc(OCCCN2CCOCC2)c[nH]1
InChIInChI=1S/C30H36N6O4.C2H6/c1-30(2,3)27-19-28(35-40-27)34-29(37)33-24-9-7-22(8-10-24)5-6-23(20-31)17-25-18-26(21-32-25)39-14-4-11-36-12-15-38-16-13-36;1-2/h7-10,17-21,31-32H,4,11-16H2,1-3H3,(H2,33,34,35,37);1-2H3/b23-17-,31-20+;
InChIKeyMBNLHONHIKQDNQ-WLXVGZSRSA-N
MW574.73 g/mol
LogP6.16
Rot. Bonds9

About 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

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 (PubChem CID 144998041) has the molecular formula C32H42N6O4 and a molecular weight of 574.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID144998041
Molecular FormulaC32H42N6O4
Molecular Weight574.73 g/mol
Exact Mass574.33
IUPAC Name1-(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
SMILESCC.[H]/N=C/C(C#Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1)=C\c1cc(OCCCN2CCOCC2)c[nH]1
InChIInChI=1S/C30H36N6O4.C2H6/c1-30(2,3)27-19-28(35-40-27)34-29(37)33-24-9-7-22(8-10-24)5-6-23(20-31)17-25-18-26(21-32-25)39-14-4-11-36-12-15-38-16-13-36;1-2/h7-10,17-21,31-32H,4,11-16H2,1-3H3,(H2,33,34,35,37);1-2H3/b23-17-,31-20+;
InChIKeyMBNLHONHIKQDNQ-WLXVGZSRSA-N
XLogP6.16
TPSA128.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[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-[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-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea
CID 51029973
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
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]-2-oxoethyl]phenyl]urea
CID 146729675
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]urea
CID 118669372
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
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-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride
CID 25235536
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-prop-1-ynylphenyl)urea
CID 118669274

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.[H]/N=C/C(C#Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1)=C\c1cc(OCCCN2CCOCC2)c[nH]1.
What is the InChIKey of 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?
The InChIKey is MBNLHONHIKQDNQ-WLXVGZSRSA-N. The full InChI is InChI=1S/C30H36N6O4.C2H6/c1-30(2,3)27-19-28(35-40-27)34-29(37)33-24-9-7-22(8-10-24)5-6-23(20-31)17-25-18-26(21-32-25)39-14-4-11-36-12-15-38-16-13-36;1-2/h7-10,17-21,31-32H,4,11-16H2,1-3H3,(H2,33,34,35,37);1-2H3/b23-17-,31-20+;.
What are the key properties of 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?
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 has a molecular weight of 574.73 g/mol, XLogP of 6.16, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144998041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).