1-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-3-(3-methoxyphenyl)urea

C23H33N5O5 — CID 75536449

About 1-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-3-(3-methoxyphenyl)urea

1-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-3-(3-methoxyphenyl)urea (PubChem CID 75536449) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-3-(3-methoxyphenyl)urea
• PubChem CID: 75536449
• Molecular Formula: C23H33N5O5
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.25
• IUPAC Name: 1-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-3-(3-methoxyphenyl)urea
• SMILES: COc1cccc(NC(=O)NC[C@H]2O[C@H](Cc3cc(CN4CCNCC4)on3)CC[C@@H]2O)c1
• InChI: InChI=1S/C23H33N5O5/c1-31-18-4-2-3-16(11-18)26-23(30)25-14-22-21(29)6-5-19(32-22)12-17-13-20(33-27-17)15-28-9-7-24-8-10-28/h2-4,11,13,19,21-22,24,29H,5-10,12,14-15H2,1H3,(H2,25,26,30)/t19-,21-,22+/m0/s1
• InChIKey: XFPRMKPNRDLKOU-ILWGZMRPSA-N
• XLogP: 1.36
• TPSA: 121.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-3-(3-methoxyphenyl)urea?

The IUPAC name of 1-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-3-(3-methoxyphenyl)urea (CID 75536449) is 1-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-3-(3-methoxyphenyl)urea.

What is the SMILES notation for 1-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-3-(3-methoxyphenyl)urea?

The canonical SMILES for 1-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC[C@H]2O[C@H](Cc3cc(CN4CCNCC4)on3)CC[C@@H]2O)c1.

What is the InChIKey of 1-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-3-(3-methoxyphenyl)urea?

The InChIKey is XFPRMKPNRDLKOU-ILWGZMRPSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-31-18-4-2-3-16(11-18)26-23(30)25-14-22-21(29)6-5-19(32-22)12-17-13-20(33-27-17)15-28-9-7-24-8-10-28/h2-4,11,13,19,21-22,24,29H,5-10,12,14-15H2,1H3,(H2,25,26,30)/t19-,21-,22+/m0/s1.

What are the key properties of 1-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-3-(3-methoxyphenyl)urea?

1-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-3-(3-methoxyphenyl)urea has a molecular weight of 459.55 g/mol, XLogP of 1.36, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 75536449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).