1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

C12H16N4O2S — CID 166262534

IUPAC1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESO=C(Nc1nc(C2CC2)ns1)N[C@@H]1C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C12H16N4O2S/c17-11(13-8-5-7-3-4-9(8)18-7)15-12-14-10(16-19-12)6-1-2-6/h6-9H,1-5H2,(H2,13,14,15,16,17)/t7-,8+,9+/m0/s1
InChIKeyYSBZGVGMJSCIJK-DJLDLDEBSA-N
MW280.35 g/mol
LogP1.86
Rot. Bonds3

About 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (PubChem CID 166262534) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.

Molecular Properties

Compound Name1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
PubChem CID166262534
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESO=C(Nc1nc(C2CC2)ns1)N[C@@H]1C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C12H16N4O2S/c17-11(13-8-5-7-3-4-9(8)18-7)15-12-14-10(16-19-12)6-1-2-6/h6-9H,1-5H2,(H2,13,14,15,16,17)/t7-,8+,9+/m0/s1
InChIKeyYSBZGVGMJSCIJK-DJLDLDEBSA-N
XLogP1.86
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The IUPAC name of 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (CID 166262534) is 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.
What is the SMILES notation for 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The canonical SMILES for 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is O=C(Nc1nc(C2CC2)ns1)N[C@@H]1C[C@@H]2CC[C@H]1O2.
What is the InChIKey of 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The InChIKey is YSBZGVGMJSCIJK-DJLDLDEBSA-N. The full InChI is InChI=1S/C12H16N4O2S/c17-11(13-8-5-7-3-4-9(8)18-7)15-12-14-10(16-19-12)6-1-2-6/h6-9H,1-5H2,(H2,13,14,15,16,17)/t7-,8+,9+/m0/s1.
What are the key properties of 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea has a molecular weight of 280.35 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is sourced from PubChem (CID 166262534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).