[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-(3-piperazin-1-ylpropyl)carbamic acid

C25H31N5O5 — CID 68766449

IUPAC[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-(3-piperazin-1-ylpropyl)carbamic acid
SMILESCN(C)C(=O)c1ccc2oc(=O)n(Cc3cccc(N(CCCN4CCNCC4)C(=O)O)c3)c2c1
InChIInChI=1S/C25H31N5O5/c1-27(2)23(31)19-7-8-22-21(16-19)30(25(34)35-22)17-18-5-3-6-20(15-18)29(24(32)33)12-4-11-28-13-9-26-10-14-28/h3,5-8,15-16,26H,4,9-14,17H2,1-2H3,(H,32,33)
InChIKeyMXGTZOJOFOYGLQ-UHFFFAOYSA-N
MW481.55 g/mol
LogP2.12
Rot. Bonds8

About [3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-(3-piperazin-1-ylpropyl)carbamic acid

[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-(3-piperazin-1-ylpropyl)carbamic acid (PubChem CID 68766449) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is [3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-(3-piperazin-1-ylpropyl)carbamic acid.

Molecular Properties

Compound Name[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-(3-piperazin-1-ylpropyl)carbamic acid
PubChem CID68766449
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-(3-piperazin-1-ylpropyl)carbamic acid
SMILESCN(C)C(=O)c1ccc2oc(=O)n(Cc3cccc(N(CCCN4CCNCC4)C(=O)O)c3)c2c1
InChIInChI=1S/C25H31N5O5/c1-27(2)23(31)19-7-8-22-21(16-19)30(25(34)35-22)17-18-5-3-6-20(15-18)29(24(32)33)12-4-11-28-13-9-26-10-14-28/h3,5-8,15-16,26H,4,9-14,17H2,1-2H3,(H,32,33)
InChIKeyMXGTZOJOFOYGLQ-UHFFFAOYSA-N
XLogP2.12
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-(3-piperazin-1-ylpropyl)carbamic acid?
The IUPAC name of [3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-(3-piperazin-1-ylpropyl)carbamic acid (CID 68766449) is [3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-(3-piperazin-1-ylpropyl)carbamic acid.
What is the SMILES notation for [3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-(3-piperazin-1-ylpropyl)carbamic acid?
The canonical SMILES for [3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-(3-piperazin-1-ylpropyl)carbamic acid is CN(C)C(=O)c1ccc2oc(=O)n(Cc3cccc(N(CCCN4CCNCC4)C(=O)O)c3)c2c1.
What is the InChIKey of [3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-(3-piperazin-1-ylpropyl)carbamic acid?
The InChIKey is MXGTZOJOFOYGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-27(2)23(31)19-7-8-22-21(16-19)30(25(34)35-22)17-18-5-3-6-20(15-18)29(24(32)33)12-4-11-28-13-9-26-10-14-28/h3,5-8,15-16,26H,4,9-14,17H2,1-2H3,(H,32,33).
What are the key properties of [3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-(3-piperazin-1-ylpropyl)carbamic acid?
[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-(3-piperazin-1-ylpropyl)carbamic acid has a molecular weight of 481.55 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-(3-piperazin-1-ylpropyl)carbamic acid is sourced from PubChem (CID 68766449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).