3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one;dihydrochloride

C20H25Cl3N4O3 — CID 19602634

IUPAC3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one;dihydrochloride
SMILESCN1CCN(CC2CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C(=O)O2)CC1.Cl.Cl
InChIInChI=1S/C20H23ClN4O3.2ClH/c1-23-8-10-24(11-9-23)13-18-14-25(20(26)28-18)22-12-17-6-7-19(27-17)15-2-4-16(21)5-3-15;;/h2-7,12,18H,8-11,13-14H2,1H3;2*1H/b22-12+;;
InChIKeyBAYYBRXAKIEADM-HYSBPSHESA-N
MW475.80 g/mol
LogP3.85
Rot. Bonds5

About 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one;dihydrochloride

3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one;dihydrochloride (PubChem CID 19602634) has the molecular formula C20H25Cl3N4O3 and a molecular weight of 475.80 g/mol. Its IUPAC name is 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one;dihydrochloride.

Molecular Properties

Compound Name3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one;dihydrochloride
PubChem CID19602634
Molecular FormulaC20H25Cl3N4O3
Molecular Weight475.80 g/mol
Exact Mass474.10
IUPAC Name3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one;dihydrochloride
SMILESCN1CCN(CC2CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C(=O)O2)CC1.Cl.Cl
InChIInChI=1S/C20H23ClN4O3.2ClH/c1-23-8-10-24(11-9-23)13-18-14-25(20(26)28-18)22-12-17-6-7-19(27-17)15-2-4-16(21)5-3-15;;/h2-7,12,18H,8-11,13-14H2,1H3;2*1H/b22-12+;;
InChIKeyBAYYBRXAKIEADM-HYSBPSHESA-N
XLogP3.85
TPSA61.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.80
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one;dihydrochloride?
The IUPAC name of 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one;dihydrochloride (CID 19602634) is 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one;dihydrochloride.
What is the SMILES notation for 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one;dihydrochloride?
The canonical SMILES for 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one;dihydrochloride is CN1CCN(CC2CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C(=O)O2)CC1.Cl.Cl.
What is the InChIKey of 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one;dihydrochloride?
The InChIKey is BAYYBRXAKIEADM-HYSBPSHESA-N. The full InChI is InChI=1S/C20H23ClN4O3.2ClH/c1-23-8-10-24(11-9-23)13-18-14-25(20(26)28-18)22-12-17-6-7-19(27-17)15-2-4-16(21)5-3-15;;/h2-7,12,18H,8-11,13-14H2,1H3;2*1H/b22-12+;;.
What are the key properties of 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one;dihydrochloride?
3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one;dihydrochloride has a molecular weight of 475.80 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one;dihydrochloride is sourced from PubChem (CID 19602634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).