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

C23H30F2N4O5 — CID 145026476

IUPAC[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(methoxymethyl)-2-methylpiperazin-1-yl]methanone
SMILESCOCN1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2CN)C(C)C1
InChIInChI=1S/C23H30F2N4O5/c1-14-11-28(13-31-2)7-8-29(14)22(30)20-19(10-26)33-21(27-20)16-5-6-17(34-23(24)25)18(9-16)32-12-15-3-4-15/h5-6,9,14-15,23H,3-4,7-8,10-13,26H2,1-2H3
InChIKeyDVSKZQLTBVMPFS-UHFFFAOYSA-N
MW480.51 g/mol
LogP2.94
Rot. Bonds10

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

[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(methoxymethyl)-2-methylpiperazin-1-yl]methanone (PubChem CID 145026476) has the molecular formula C23H30F2N4O5 and a molecular weight of 480.51 g/mol. Its IUPAC name is [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(methoxymethyl)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(methoxymethyl)-2-methylpiperazin-1-yl]methanone
PubChem CID145026476
Molecular FormulaC23H30F2N4O5
Molecular Weight480.51 g/mol
Exact Mass480.22
IUPAC Name[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(methoxymethyl)-2-methylpiperazin-1-yl]methanone
SMILESCOCN1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2CN)C(C)C1
InChIInChI=1S/C23H30F2N4O5/c1-14-11-28(13-31-2)7-8-29(14)22(30)20-19(10-26)33-21(27-20)16-5-6-17(34-23(24)25)18(9-16)32-12-15-3-4-15/h5-6,9,14-15,23H,3-4,7-8,10-13,26H2,1-2H3
InChIKeyDVSKZQLTBVMPFS-UHFFFAOYSA-N
XLogP2.94
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(methoxymethyl)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(methoxymethyl)-2-methylpiperazin-1-yl]methanone (CID 145026476) is [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(methoxymethyl)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(methoxymethyl)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(methoxymethyl)-2-methylpiperazin-1-yl]methanone is COCN1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2CN)C(C)C1.
What is the InChIKey of [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(methoxymethyl)-2-methylpiperazin-1-yl]methanone?
The InChIKey is DVSKZQLTBVMPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O5/c1-14-11-28(13-31-2)7-8-29(14)22(30)20-19(10-26)33-21(27-20)16-5-6-17(34-23(24)25)18(9-16)32-12-15-3-4-15/h5-6,9,14-15,23H,3-4,7-8,10-13,26H2,1-2H3.
What are the key properties of [5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(methoxymethyl)-2-methylpiperazin-1-yl]methanone?
[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(methoxymethyl)-2-methylpiperazin-1-yl]methanone has a molecular weight of 480.51 g/mol, XLogP of 2.94, 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-(methoxymethyl)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 145026476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).