3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-methyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea

C17H21N5O3S — CID 118788203

About 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-methyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea

3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-methyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea (PubChem CID 118788203) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-methyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea.

Molecular Properties

• Compound Name: 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-methyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea
• PubChem CID: 118788203
• Molecular Formula: C17H21N5O3S
• Molecular Weight: 375.45 g/mol
• Exact Mass: 375.14
• IUPAC Name: 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-methyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea
• SMILES: CCCc1noc(CN(C)C(=O)Nc2ccc3nc(SCC)oc3c2)n1
• InChI: InChI=1S/C17H21N5O3S/c1-4-6-14-20-15(25-21-14)10-22(3)16(23)18-11-7-8-12-13(9-11)24-17(19-12)26-5-2/h7-9H,4-6,10H2,1-3H3,(H,18,23)
• InChIKey: XRDGFPYYMGJMDZ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 97.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.45
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-methyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea?

The IUPAC name of 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-methyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea (CID 118788203) is 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-methyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea.

What is the SMILES notation for 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-methyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea?

The canonical SMILES for 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-methyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea is CCCc1noc(CN(C)C(=O)Nc2ccc3nc(SCC)oc3c2)n1.

What is the InChIKey of 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-methyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea?

The InChIKey is XRDGFPYYMGJMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-4-6-14-20-15(25-21-14)10-22(3)16(23)18-11-7-8-12-13(9-11)24-17(19-12)26-5-2/h7-9H,4-6,10H2,1-3H3,(H,18,23).

What are the key properties of 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-methyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea?

3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-methyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea has a molecular weight of 375.45 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-methyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea is sourced from PubChem (CID 118788203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).