1-(1,2-oxazol-3-ylmethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea

C16H17N5O2S — CID 71981545

IUPAC1-(1,2-oxazol-3-ylmethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCC(c1ccccc1)c1nnc(NC(=O)NCc2ccon2)s1
InChIInChI=1S/C16H17N5O2S/c1-2-13(11-6-4-3-5-7-11)14-19-20-16(24-14)18-15(22)17-10-12-8-9-23-21-12/h3-9,13H,2,10H2,1H3,(H2,17,18,20,22)
InChIKeyRALBFJDOXVPSJL-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.39
Rot. Bonds6

About 1-(1,2-oxazol-3-ylmethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea

1-(1,2-oxazol-3-ylmethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 71981545) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-(1,2-oxazol-3-ylmethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(1,2-oxazol-3-ylmethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID71981545
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name1-(1,2-oxazol-3-ylmethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCC(c1ccccc1)c1nnc(NC(=O)NCc2ccon2)s1
InChIInChI=1S/C16H17N5O2S/c1-2-13(11-6-4-3-5-7-11)14-19-20-16(24-14)18-15(22)17-10-12-8-9-23-21-12/h3-9,13H,2,10H2,1H3,(H2,17,18,20,22)
InChIKeyRALBFJDOXVPSJL-UHFFFAOYSA-N
XLogP3.39
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-oxazol-3-ylmethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(1,2-oxazol-3-ylmethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea (CID 71981545) is 1-(1,2-oxazol-3-ylmethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(1,2-oxazol-3-ylmethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(1,2-oxazol-3-ylmethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea is CCC(c1ccccc1)c1nnc(NC(=O)NCc2ccon2)s1.
What is the InChIKey of 1-(1,2-oxazol-3-ylmethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is RALBFJDOXVPSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-2-13(11-6-4-3-5-7-11)14-19-20-16(24-14)18-15(22)17-10-12-8-9-23-21-12/h3-9,13H,2,10H2,1H3,(H2,17,18,20,22).
What are the key properties of 1-(1,2-oxazol-3-ylmethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea?
1-(1,2-oxazol-3-ylmethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 343.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-oxazol-3-ylmethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 71981545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).