1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[(3-methylphenyl)methyl]urea

C18H20N4O2S2 — CID 22970861

IUPAC1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[(3-methylphenyl)methyl]urea
SMILESCCc1cnc(CSc2cnc(NC(=O)NCc3cccc(C)c3)s2)o1
InChIInChI=1S/C18H20N4O2S2/c1-3-14-9-19-15(24-14)11-25-16-10-21-18(26-16)22-17(23)20-8-13-6-4-5-12(2)7-13/h4-7,9-10H,3,8,11H2,1-2H3,(H2,20,21,22,23)
InChIKeyJIJXZLAMZKWTBO-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.62
Rot. Bonds7

About 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[(3-methylphenyl)methyl]urea

1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[(3-methylphenyl)methyl]urea (PubChem CID 22970861) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[(3-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[(3-methylphenyl)methyl]urea
PubChem CID22970861
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[(3-methylphenyl)methyl]urea
SMILESCCc1cnc(CSc2cnc(NC(=O)NCc3cccc(C)c3)s2)o1
InChIInChI=1S/C18H20N4O2S2/c1-3-14-9-19-15(24-14)11-25-16-10-21-18(26-16)22-17(23)20-8-13-6-4-5-12(2)7-13/h4-7,9-10H,3,8,11H2,1-2H3,(H2,20,21,22,23)
InChIKeyJIJXZLAMZKWTBO-UHFFFAOYSA-N
XLogP4.62
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[(3-methylphenyl)methyl]urea?
The IUPAC name of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[(3-methylphenyl)methyl]urea (CID 22970861) is 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[(3-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[(3-methylphenyl)methyl]urea?
The canonical SMILES for 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[(3-methylphenyl)methyl]urea is CCc1cnc(CSc2cnc(NC(=O)NCc3cccc(C)c3)s2)o1.
What is the InChIKey of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[(3-methylphenyl)methyl]urea?
The InChIKey is JIJXZLAMZKWTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-3-14-9-19-15(24-14)11-25-16-10-21-18(26-16)22-17(23)20-8-13-6-4-5-12(2)7-13/h4-7,9-10H,3,8,11H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[(3-methylphenyl)methyl]urea?
1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[(3-methylphenyl)methyl]urea has a molecular weight of 388.52 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[(3-methylphenyl)methyl]urea is sourced from PubChem (CID 22970861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).