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

C26H32N4O3S — CID 54528194

IUPACN-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
SMILESCC(C)(C)c1cnc(C=Cc2cnc(NC(=O)Cc3ccc(OCCN4CCCC4)cc3)s2)o1
InChIInChI=1S/C26H32N4O3S/c1-26(2,3)22-18-27-24(33-22)11-10-21-17-28-25(34-21)29-23(31)16-19-6-8-20(9-7-19)32-15-14-30-12-4-5-13-30/h6-11,17-18H,4-5,12-16H2,1-3H3,(H,28,29,31)
InChIKeyYUPPYLDBXAZPGZ-UHFFFAOYSA-N
MW480.63 g/mol
LogP5.25
Rot. Bonds9

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

N-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide (PubChem CID 54528194) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is N-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
PubChem CID54528194
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC NameN-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
SMILESCC(C)(C)c1cnc(C=Cc2cnc(NC(=O)Cc3ccc(OCCN4CCCC4)cc3)s2)o1
InChIInChI=1S/C26H32N4O3S/c1-26(2,3)22-18-27-24(33-22)11-10-21-17-28-25(34-21)29-23(31)16-19-6-8-20(9-7-19)32-15-14-30-12-4-5-13-30/h6-11,17-18H,4-5,12-16H2,1-3H3,(H,28,29,31)
InChIKeyYUPPYLDBXAZPGZ-UHFFFAOYSA-N
XLogP5.25
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide?
The IUPAC name of N-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide (CID 54528194) is N-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide.
What is the SMILES notation for N-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide?
The canonical SMILES for N-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide is CC(C)(C)c1cnc(C=Cc2cnc(NC(=O)Cc3ccc(OCCN4CCCC4)cc3)s2)o1.
What is the InChIKey of N-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide?
The InChIKey is YUPPYLDBXAZPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-26(2,3)22-18-27-24(33-22)11-10-21-17-28-25(34-21)29-23(31)16-19-6-8-20(9-7-19)32-15-14-30-12-4-5-13-30/h6-11,17-18H,4-5,12-16H2,1-3H3,(H,28,29,31).
What are the key properties of N-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide?
N-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide has a molecular weight of 480.63 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide is sourced from PubChem (CID 54528194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).