[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-(4-cyclopropylsulfanylpiperazin-1-yl)methanone

C23H28F2N4O4S — CID 145026508

About [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-(4-cyclopropylsulfanylpiperazin-1-yl)methanone

[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-(4-cyclopropylsulfanylpiperazin-1-yl)methanone (PubChem CID 145026508) has the molecular formula C23H28F2N4O4S and a molecular weight of 494.56 g/mol. Its IUPAC name is [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-(4-cyclopropylsulfanylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-(4-cyclopropylsulfanylpiperazin-1-yl)methanone
• PubChem CID: 145026508
• Molecular Formula: C23H28F2N4O4S
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.18
• IUPAC Name: [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-(4-cyclopropylsulfanylpiperazin-1-yl)methanone
• SMILES: NCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCN(SC2CC2)CC1
• InChI: InChI=1S/C23H28F2N4O4S/c24-23(25)33-17-6-3-15(11-18(17)31-13-14-1-2-14)21-27-20(19(12-26)32-21)22(30)28-7-9-29(10-8-28)34-16-4-5-16/h3,6,11,14,16,23H,1-2,4-5,7-10,12-13,26H2
• InChIKey: JEAYJDLCCBBTBG-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 94.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-(4-cyclopropylsulfanylpiperazin-1-yl)methanone?

The IUPAC name of [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-(4-cyclopropylsulfanylpiperazin-1-yl)methanone (CID 145026508) is [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-(4-cyclopropylsulfanylpiperazin-1-yl)methanone.

What is the SMILES notation for [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-(4-cyclopropylsulfanylpiperazin-1-yl)methanone?

The canonical SMILES for [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-(4-cyclopropylsulfanylpiperazin-1-yl)methanone is NCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCN(SC2CC2)CC1.

What is the InChIKey of [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-(4-cyclopropylsulfanylpiperazin-1-yl)methanone?

The InChIKey is JEAYJDLCCBBTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O4S/c24-23(25)33-17-6-3-15(11-18(17)31-13-14-1-2-14)21-27-20(19(12-26)32-21)22(30)28-7-9-29(10-8-28)34-16-4-5-16/h3,6,11,14,16,23H,1-2,4-5,7-10,12-13,26H2.

What are the key properties of [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-(4-cyclopropylsulfanylpiperazin-1-yl)methanone?

[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-(4-cyclopropylsulfanylpiperazin-1-yl)methanone has a molecular weight of 494.56 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-(4-cyclopropylsulfanylpiperazin-1-yl)methanone is sourced from PubChem (CID 145026508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).