1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]urea

C18H28N6O5 — CID 54640829

About 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]urea

1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]urea (PubChem CID 54640829) has the molecular formula C18H28N6O5 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]urea.

Molecular Properties

• Compound Name: 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]urea
• PubChem CID: 54640829
• Molecular Formula: C18H28N6O5
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.21
• IUPAC Name: 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]urea
• SMILES: COCc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3c(C)noc3C)[C@H](CO)O2)nn1
• InChI: InChI=1S/C18H28N6O5/c1-11-17(12(2)29-22-11)20-18(26)19-15-5-4-14(28-16(15)9-25)6-7-24-8-13(10-27-3)21-23-24/h8,14-16,25H,4-7,9-10H2,1-3H3,(H2,19,20,26)/t14-,15+,16-/m0/s1
• InChIKey: CAIOSQFPDHZSIB-XHSDSOJGSA-N
• XLogP: 1.15
• TPSA: 136.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]urea?

The IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]urea (CID 54640829) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]urea.

What is the SMILES notation for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]urea?

The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]urea is COCc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3c(C)noc3C)[C@H](CO)O2)nn1.

What is the InChIKey of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]urea?

The InChIKey is CAIOSQFPDHZSIB-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H28N6O5/c1-11-17(12(2)29-22-11)20-18(26)19-15-5-4-14(28-16(15)9-25)6-7-24-8-13(10-27-3)21-23-24/h8,14-16,25H,4-7,9-10H2,1-3H3,(H2,19,20,26)/t14-,15+,16-/m0/s1.

What are the key properties of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]urea?

1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]urea has a molecular weight of 408.46 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]urea is sourced from PubChem (CID 54640829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).