5-[(2R,6S)-6-tert-butyloxan-2-yl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide

C25H38N4O4 — CID 118511065

About 5-[(2R,6S)-6-tert-butyloxan-2-yl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide

5-[(2R,6S)-6-tert-butyloxan-2-yl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide (PubChem CID 118511065) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 5-[(2R,6S)-6-tert-butyloxan-2-yl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2R,6S)-6-tert-butyloxan-2-yl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 118511065
• Molecular Formula: C25H38N4O4
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.29
• IUPAC Name: 5-[(2R,6S)-6-tert-butyloxan-2-yl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1[C@H]1CCC[C@@H](C(C)(C)C)O1
• InChI: InChI=1S/C25H38N4O4/c1-15-20(27-33-22(15)18-13-10-14-19(32-18)25(3,4)5)23(30)26-21-16(2)28(6)29(24(21)31)17-11-8-7-9-12-17/h17-19H,7-14H2,1-6H3,(H,26,30)/t18-,19+/m1/s1
• InChIKey: VZNLGZIMSONZEG-MOPGFXCFSA-N
• XLogP: 5.21
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6S)-6-tert-butyloxan-2-yl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-[(2R,6S)-6-tert-butyloxan-2-yl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide (CID 118511065) is 5-[(2R,6S)-6-tert-butyloxan-2-yl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-[(2R,6S)-6-tert-butyloxan-2-yl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-[(2R,6S)-6-tert-butyloxan-2-yl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide is Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1[C@H]1CCC[C@@H](C(C)(C)C)O1.

What is the InChIKey of 5-[(2R,6S)-6-tert-butyloxan-2-yl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is VZNLGZIMSONZEG-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H38N4O4/c1-15-20(27-33-22(15)18-13-10-14-19(32-18)25(3,4)5)23(30)26-21-16(2)28(6)29(24(21)31)17-11-8-7-9-12-17/h17-19H,7-14H2,1-6H3,(H,26,30)/t18-,19+/m1/s1.

What are the key properties of 5-[(2R,6S)-6-tert-butyloxan-2-yl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide?

5-[(2R,6S)-6-tert-butyloxan-2-yl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 458.60 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,6S)-6-tert-butyloxan-2-yl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118511065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).