5-[(1S)-1-aminoethyl]-N-(cyclopropylmethoxy)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide

C21H25F2N3O5 — CID 141463914

About 5-[(1S)-1-aminoethyl]-N-(cyclopropylmethoxy)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoethyl]-N-(cyclopropylmethoxy)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 141463914) has the molecular formula C21H25F2N3O5 and a molecular weight of 437.44 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-N-(cyclopropylmethoxy)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[(1S)-1-aminoethyl]-N-(cyclopropylmethoxy)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 141463914
• Molecular Formula: C21H25F2N3O5
• Molecular Weight: 437.44 g/mol
• Exact Mass: 437.18
• IUPAC Name: 5-[(1S)-1-aminoethyl]-N-(cyclopropylmethoxy)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
• SMILES: C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NOCC1CC1
• InChI: InChI=1S/C21H25F2N3O5/c1-11(24)18-17(19(27)26-29-10-13-4-5-13)25-20(31-18)14-6-7-15(30-21(22)23)16(8-14)28-9-12-2-3-12/h6-8,11-13,21H,2-5,9-10,24H2,1H3,(H,26,27)/t11-/m0/s1
• InChIKey: DCAIYBDOZYWVMJ-NSHDSACASA-N
• XLogP: 3.82
• TPSA: 108.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.44
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-N-(cyclopropylmethoxy)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 5-[(1S)-1-aminoethyl]-N-(cyclopropylmethoxy)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide (CID 141463914) is 5-[(1S)-1-aminoethyl]-N-(cyclopropylmethoxy)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 5-[(1S)-1-aminoethyl]-N-(cyclopropylmethoxy)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 5-[(1S)-1-aminoethyl]-N-(cyclopropylmethoxy)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide is C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NOCC1CC1.

What is the InChIKey of 5-[(1S)-1-aminoethyl]-N-(cyclopropylmethoxy)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?

The InChIKey is DCAIYBDOZYWVMJ-NSHDSACASA-N. The full InChI is InChI=1S/C21H25F2N3O5/c1-11(24)18-17(19(27)26-29-10-13-4-5-13)25-20(31-18)14-6-7-15(30-21(22)23)16(8-14)28-9-12-2-3-12/h6-8,11-13,21H,2-5,9-10,24H2,1H3,(H,26,27)/t11-/m0/s1.

What are the key properties of 5-[(1S)-1-aminoethyl]-N-(cyclopropylmethoxy)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?

5-[(1S)-1-aminoethyl]-N-(cyclopropylmethoxy)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 437.44 g/mol, XLogP of 3.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-aminoethyl]-N-(cyclopropylmethoxy)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 141463914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).