1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea

C18H27N3O2S — CID 124739932

About 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea (PubChem CID 124739932) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
• PubChem CID: 124739932
• Molecular Formula: C18H27N3O2S
• Molecular Weight: 349.50 g/mol
• Exact Mass: 349.18
• IUPAC Name: 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
• SMILES: CCc1cnc(CCNC(=O)N[C@@H]2[C@@H]3CCO[C@H]3C23CCCC3)s1
• InChI: InChI=1S/C18H27N3O2S/c1-2-12-11-20-14(24-12)5-9-19-17(22)21-15-13-6-10-23-16(13)18(15)7-3-4-8-18/h11,13,15-16H,2-10H2,1H3,(H2,19,21,22)/t13-,15+,16+/m0/s1
• InChIKey: UEFBPDXWBFPWHQ-NUEKZKHPSA-N
• XLogP: 2.89
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.50
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?

The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea (CID 124739932) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea.

What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?

The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea is CCc1cnc(CCNC(=O)N[C@@H]2[C@@H]3CCO[C@H]3C23CCCC3)s1.

What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?

The InChIKey is UEFBPDXWBFPWHQ-NUEKZKHPSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-2-12-11-20-14(24-12)5-9-19-17(22)21-15-13-6-10-23-16(13)18(15)7-3-4-8-18/h11,13,15-16H,2-10H2,1H3,(H2,19,21,22)/t13-,15+,16+/m0/s1.

What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea has a molecular weight of 349.50 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea is sourced from PubChem (CID 124739932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).