1-[5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea

C25H31N5O3S — CID 59921783

IUPAC1-[5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea
SMILESCC(C)(C)c1cnc(/C=C/c2cnc(NC(=O)Nc3ccc(OCCN4CCCC4)cc3)s2)o1
InChIInChI=1S/C25H31N5O3S/c1-25(2,3)21-17-26-22(33-21)11-10-20-16-27-24(34-20)29-23(31)28-18-6-8-19(9-7-18)32-15-14-30-12-4-5-13-30/h6-11,16-17H,4-5,12-15H2,1-3H3,(H2,27,28,29,31)/b11-10+
InChIKeyYBZHMCFMCKCLST-ZHACJKMWSA-N
MW481.62 g/mol
LogP5.72
Rot. Bonds8

About 1-[5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea

1-[5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea (PubChem CID 59921783) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 1-[5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea
PubChem CID59921783
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name1-[5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea
SMILESCC(C)(C)c1cnc(/C=C/c2cnc(NC(=O)Nc3ccc(OCCN4CCCC4)cc3)s2)o1
InChIInChI=1S/C25H31N5O3S/c1-25(2,3)21-17-26-22(33-21)11-10-20-16-27-24(34-20)29-23(31)28-18-6-8-19(9-7-18)32-15-14-30-12-4-5-13-30/h6-11,16-17H,4-5,12-15H2,1-3H3,(H2,27,28,29,31)/b11-10+
InChIKeyYBZHMCFMCKCLST-ZHACJKMWSA-N
XLogP5.72
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-[5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea (CID 59921783) is 1-[5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-[5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-[5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea is CC(C)(C)c1cnc(/C=C/c2cnc(NC(=O)Nc3ccc(OCCN4CCCC4)cc3)s2)o1.
What is the InChIKey of 1-[5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
The InChIKey is YBZHMCFMCKCLST-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-25(2,3)21-17-26-22(33-21)11-10-20-16-27-24(34-20)29-23(31)28-18-6-8-19(9-7-18)32-15-14-30-12-4-5-13-30/h6-11,16-17H,4-5,12-15H2,1-3H3,(H2,27,28,29,31)/b11-10+.
What are the key properties of 1-[5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
1-[5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea has a molecular weight of 481.62 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 59921783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).