1-ethyl-3-[[(1R,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]urea

C22H31N5O2 — CID 162980352

About 1-ethyl-3-[[(1R,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]urea

1-ethyl-3-[[(1R,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]urea (PubChem CID 162980352) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-ethyl-3-[[(1R,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[(1R,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]urea
• PubChem CID: 162980352
• Molecular Formula: C22H31N5O2
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.25
• IUPAC Name: 1-ethyl-3-[[(1R,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]urea
• SMILES: CCNC(=O)NC[C@H]1C=C(C)[C@H](Cc2nnc(-c3ccncc3)o2)C[C@H]1C(C)C
• InChI: InChI=1S/C22H31N5O2/c1-5-24-22(28)25-13-18-10-15(4)17(11-19(18)14(2)3)12-20-26-27-21(29-20)16-6-8-23-9-7-16/h6-10,14,17-19H,5,11-13H2,1-4H3,(H2,24,25,28)/t17-,18+,19-/m0/s1
• InChIKey: TYHRGLORVVDQJY-OTWHNJEPSA-N
• XLogP: 3.85
• TPSA: 92.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[(1R,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]urea?

The IUPAC name of 1-ethyl-3-[[(1R,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]urea (CID 162980352) is 1-ethyl-3-[[(1R,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]urea.

What is the SMILES notation for 1-ethyl-3-[[(1R,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]urea?

The canonical SMILES for 1-ethyl-3-[[(1R,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]urea is CCNC(=O)NC[C@H]1C=C(C)[C@H](Cc2nnc(-c3ccncc3)o2)C[C@H]1C(C)C.

What is the InChIKey of 1-ethyl-3-[[(1R,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]urea?

The InChIKey is TYHRGLORVVDQJY-OTWHNJEPSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-5-24-22(28)25-13-18-10-15(4)17(11-19(18)14(2)3)12-20-26-27-21(29-20)16-6-8-23-9-7-16/h6-10,14,17-19H,5,11-13H2,1-4H3,(H2,24,25,28)/t17-,18+,19-/m0/s1.

What are the key properties of 1-ethyl-3-[[(1R,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]urea?

1-ethyl-3-[[(1R,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]urea has a molecular weight of 397.52 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[(1R,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]urea is sourced from PubChem (CID 162980352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).