5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;ethane

C27H29F2N3O5 — CID 144949421

About 5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;ethane

5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;ethane (PubChem CID 144949421) has the molecular formula C27H29F2N3O5 and a molecular weight of 513.54 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;ethane.

Molecular Properties

• Compound Name: 5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;ethane
• PubChem CID: 144949421
• Molecular Formula: C27H29F2N3O5
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.21
• IUPAC Name: 5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;ethane
• SMILES: CC.NCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1coc2ccccc12
• InChI: InChI=1S/C25H23F2N3O5.C2H6/c26-25(27)35-19-8-7-15(9-20(19)32-12-14-5-6-14)24-30-22(21(10-28)34-24)23(31)29-11-16-13-33-18-4-2-1-3-17(16)18;1-2/h1-4,7-9,13-14,25H,5-6,10-12,28H2,(H,29,31);1-2H3
• InChIKey: KIOGBSUODQKHJG-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 112.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;ethane?

The IUPAC name of 5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;ethane (CID 144949421) is 5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;ethane.

What is the SMILES notation for 5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;ethane?

The canonical SMILES for 5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;ethane is CC.NCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1coc2ccccc12.

What is the InChIKey of 5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;ethane?

The InChIKey is KIOGBSUODQKHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O5.C2H6/c26-25(27)35-19-8-7-15(9-20(19)32-12-14-5-6-14)24-30-22(21(10-28)34-24)23(31)29-11-16-13-33-18-4-2-1-3-17(16)18;1-2/h1-4,7-9,13-14,25H,5-6,10-12,28H2,(H,29,31);1-2H3.

What are the key properties of 5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;ethane?

5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;ethane has a molecular weight of 513.54 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;ethane is sourced from PubChem (CID 144949421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).