N-[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide

C22H22N4O3S2 — CID 22971231

IUPACN-[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
SMILESCCc1cnc(C(C)Sc2cnc(NC(=O)Cc3nc(-c4ccccc4)oc3C)s2)o1
InChIInChI=1S/C22H22N4O3S2/c1-4-16-11-23-20(29-16)14(3)30-19-12-24-22(31-19)26-18(27)10-17-13(2)28-21(25-17)15-8-6-5-7-9-15/h5-9,11-12,14H,4,10H2,1-3H3,(H,24,26,27)
InChIKeyYJABTPPKPUVISU-UHFFFAOYSA-N
MW454.58 g/mol
LogP5.69
Rot. Bonds8

About N-[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide

N-[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide (PubChem CID 22971231) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is N-[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
PubChem CID22971231
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC NameN-[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
SMILESCCc1cnc(C(C)Sc2cnc(NC(=O)Cc3nc(-c4ccccc4)oc3C)s2)o1
InChIInChI=1S/C22H22N4O3S2/c1-4-16-11-23-20(29-16)14(3)30-19-12-24-22(31-19)26-18(27)10-17-13(2)28-21(25-17)15-8-6-5-7-9-15/h5-9,11-12,14H,4,10H2,1-3H3,(H,24,26,27)
InChIKeyYJABTPPKPUVISU-UHFFFAOYSA-N
XLogP5.69
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide?
The IUPAC name of N-[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide (CID 22971231) is N-[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide.
What is the SMILES notation for N-[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide?
The canonical SMILES for N-[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide is CCc1cnc(C(C)Sc2cnc(NC(=O)Cc3nc(-c4ccccc4)oc3C)s2)o1.
What is the InChIKey of N-[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide?
The InChIKey is YJABTPPKPUVISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-4-16-11-23-20(29-16)14(3)30-19-12-24-22(31-19)26-18(27)10-17-13(2)28-21(25-17)15-8-6-5-7-9-15/h5-9,11-12,14H,4,10H2,1-3H3,(H,24,26,27).
What are the key properties of N-[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide?
N-[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide has a molecular weight of 454.58 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(5-ethyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide is sourced from PubChem (CID 22971231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).