5-tert-butyl-1,2-oxazol-3-amine;N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1,4-diazepane-1-carboxamide

C27H43F2N7O4 — CID 171932532

About 5-tert-butyl-1,2-oxazol-3-amine;N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1,4-diazepane-1-carboxamide

5-tert-butyl-1,2-oxazol-3-amine;N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1,4-diazepane-1-carboxamide (PubChem CID 171932532) has the molecular formula C27H43F2N7O4 and a molecular weight of 567.68 g/mol. Its IUPAC name is 5-tert-butyl-1,2-oxazol-3-amine;N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-1,2-oxazol-3-amine;N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1,4-diazepane-1-carboxamide
• PubChem CID: 171932532
• Molecular Formula: C27H43F2N7O4
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.33
• IUPAC Name: 5-tert-butyl-1,2-oxazol-3-amine;N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1,4-diazepane-1-carboxamide
• SMILES: CC(C)(C)c1cc(N)no1.CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)CN3CCC(F)(F)CC3)CC2)no1
• InChI: InChI=1S/C20H31F2N5O3.C7H12N2O/c1-19(2,3)15-13-16(24-30-15)23-18(29)27-8-4-7-26(11-12-27)17(28)14-25-9-5-20(21,22)6-10-25;1-7(2,3)5-4-6(8)9-10-5/h13H,4-12,14H2,1-3H3,(H,23,24,29);4H,1-3H3,(H2,8,9)
• InChIKey: HFMWQPXGUFRBLZ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 133.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,2-oxazol-3-amine;N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1,4-diazepane-1-carboxamide?

The IUPAC name of 5-tert-butyl-1,2-oxazol-3-amine;N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1,4-diazepane-1-carboxamide (CID 171932532) is 5-tert-butyl-1,2-oxazol-3-amine;N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1,4-diazepane-1-carboxamide.

What is the SMILES notation for 5-tert-butyl-1,2-oxazol-3-amine;N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1,4-diazepane-1-carboxamide?

The canonical SMILES for 5-tert-butyl-1,2-oxazol-3-amine;N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1,4-diazepane-1-carboxamide is CC(C)(C)c1cc(N)no1.CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)CN3CCC(F)(F)CC3)CC2)no1.

What is the InChIKey of 5-tert-butyl-1,2-oxazol-3-amine;N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1,4-diazepane-1-carboxamide?

The InChIKey is HFMWQPXGUFRBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N5O3.C7H12N2O/c1-19(2,3)15-13-16(24-30-15)23-18(29)27-8-4-7-26(11-12-27)17(28)14-25-9-5-20(21,22)6-10-25;1-7(2,3)5-4-6(8)9-10-5/h13H,4-12,14H2,1-3H3,(H,23,24,29);4H,1-3H3,(H2,8,9).

What are the key properties of 5-tert-butyl-1,2-oxazol-3-amine;N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1,4-diazepane-1-carboxamide?

5-tert-butyl-1,2-oxazol-3-amine;N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1,4-diazepane-1-carboxamide has a molecular weight of 567.68 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-1,2-oxazol-3-amine;N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 171932532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).