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

C23H31F2N5O4 — CID 145026483

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

[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-[(dimethylamino)methyl]piperazin-1-yl]methanone (PubChem CID 145026483) has the molecular formula C23H31F2N5O4 and a molecular weight of 479.53 g/mol. Its IUPAC name is [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-[(dimethylamino)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-[(dimethylamino)methyl]piperazin-1-yl]methanone
• PubChem CID: 145026483
• Molecular Formula: C23H31F2N5O4
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.23
• IUPAC Name: [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-[(dimethylamino)methyl]piperazin-1-yl]methanone
• SMILES: CN(C)CN1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2CN)CC1
• InChI: InChI=1S/C23H31F2N5O4/c1-28(2)14-29-7-9-30(10-8-29)22(31)20-19(12-26)33-21(27-20)16-5-6-17(34-23(24)25)18(11-16)32-13-15-3-4-15/h5-6,11,15,23H,3-4,7-10,12-14,26H2,1-2H3
• InChIKey: NPBXCXSISNRXDL-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 97.30 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	479.53
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-[(dimethylamino)methyl]piperazin-1-yl]methanone (CID 145026483) is [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-[(dimethylamino)methyl]piperazin-1-yl]methanone.

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

The canonical SMILES for [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-[(dimethylamino)methyl]piperazin-1-yl]methanone is CN(C)CN1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2CN)CC1.

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

The InChIKey is NPBXCXSISNRXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N5O4/c1-28(2)14-29-7-9-30(10-8-29)22(31)20-19(12-26)33-21(27-20)16-5-6-17(34-23(24)25)18(11-16)32-13-15-3-4-15/h5-6,11,15,23H,3-4,7-10,12-14,26H2,1-2H3.

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

[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-[(dimethylamino)methyl]piperazin-1-yl]methanone has a molecular weight of 479.53 g/mol, XLogP of 2.47, 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-[(dimethylamino)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 145026483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).