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

C16H20N6O2S2 — CID 22970842

IUPAC1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(3-imidazol-1-ylpropyl)urea
SMILESCCc1cnc(CSc2cnc(NC(=O)NCCCn3ccnc3)s2)o1
InChIInChI=1S/C16H20N6O2S2/c1-2-12-8-19-13(24-12)10-25-14-9-20-16(26-14)21-15(23)18-4-3-6-22-7-5-17-11-22/h5,7-9,11H,2-4,6,10H2,1H3,(H2,18,20,21,23)
InChIKeyVKJSJJDTQZYIHD-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.39
Rot. Bonds9

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

1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(3-imidazol-1-ylpropyl)urea (PubChem CID 22970842) has the molecular formula C16H20N6O2S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(3-imidazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(3-imidazol-1-ylpropyl)urea
PubChem CID22970842
Molecular FormulaC16H20N6O2S2
Molecular Weight392.51 g/mol
Exact Mass392.11
IUPAC Name1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(3-imidazol-1-ylpropyl)urea
SMILESCCc1cnc(CSc2cnc(NC(=O)NCCCn3ccnc3)s2)o1
InChIInChI=1S/C16H20N6O2S2/c1-2-12-8-19-13(24-12)10-25-14-9-20-16(26-14)21-15(23)18-4-3-6-22-7-5-17-11-22/h5,7-9,11H,2-4,6,10H2,1H3,(H2,18,20,21,23)
InChIKeyVKJSJJDTQZYIHD-UHFFFAOYSA-N
XLogP3.39
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-imidazol-1-ylpropyl)urea?
The IUPAC name of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(3-imidazol-1-ylpropyl)urea (CID 22970842) is 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(3-imidazol-1-ylpropyl)urea.
What is the SMILES notation for 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(3-imidazol-1-ylpropyl)urea?
The canonical SMILES for 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(3-imidazol-1-ylpropyl)urea is CCc1cnc(CSc2cnc(NC(=O)NCCCn3ccnc3)s2)o1.
What is the InChIKey of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(3-imidazol-1-ylpropyl)urea?
The InChIKey is VKJSJJDTQZYIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2S2/c1-2-12-8-19-13(24-12)10-25-14-9-20-16(26-14)21-15(23)18-4-3-6-22-7-5-17-11-22/h5,7-9,11H,2-4,6,10H2,1H3,(H2,18,20,21,23).
What are the key properties of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(3-imidazol-1-ylpropyl)urea?
1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(3-imidazol-1-ylpropyl)urea has a molecular weight of 392.51 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-imidazol-1-ylpropyl)urea is sourced from PubChem (CID 22970842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).