1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(isoquinolin-3-ylmethylamino)phenyl]urea

C24H25N5O2 — CID 143052426

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(isoquinolin-3-ylmethylamino)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(NCc3cc4ccccc4cn3)cc2)no1
InChIInChI=1S/C24H25N5O2/c1-24(2,3)21-13-22(29-31-21)28-23(30)27-19-10-8-18(9-11-19)26-15-20-12-16-6-4-5-7-17(16)14-25-20/h4-14,26H,15H2,1-3H3,(H2,27,28,29,30)
InChIKeyWHDFKFXDBLVLSM-UHFFFAOYSA-N
MW415.50 g/mol
LogP5.78
Rot. Bonds5

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(isoquinolin-3-ylmethylamino)phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(isoquinolin-3-ylmethylamino)phenyl]urea (PubChem CID 143052426) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(isoquinolin-3-ylmethylamino)phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(isoquinolin-3-ylmethylamino)phenyl]urea
PubChem CID143052426
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(isoquinolin-3-ylmethylamino)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(NCc3cc4ccccc4cn3)cc2)no1
InChIInChI=1S/C24H25N5O2/c1-24(2,3)21-13-22(29-31-21)28-23(30)27-19-10-8-18(9-11-19)26-15-20-12-16-6-4-5-7-17(16)14-25-20/h4-14,26H,15H2,1-3H3,(H2,27,28,29,30)
InChIKeyWHDFKFXDBLVLSM-UHFFFAOYSA-N
XLogP5.78
TPSA92.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(isoquinolin-3-ylmethylamino)phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(isoquinolin-3-ylmethylamino)phenyl]urea (CID 143052426) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(isoquinolin-3-ylmethylamino)phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(isoquinolin-3-ylmethylamino)phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(isoquinolin-3-ylmethylamino)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(NCc3cc4ccccc4cn3)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(isoquinolin-3-ylmethylamino)phenyl]urea?
The InChIKey is WHDFKFXDBLVLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-24(2,3)21-13-22(29-31-21)28-23(30)27-19-10-8-18(9-11-19)26-15-20-12-16-6-4-5-7-17(16)14-25-20/h4-14,26H,15H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(isoquinolin-3-ylmethylamino)phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(isoquinolin-3-ylmethylamino)phenyl]urea has a molecular weight of 415.50 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(isoquinolin-3-ylmethylamino)phenyl]urea is sourced from PubChem (CID 143052426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).