[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

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

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Related Compounds

3-piperazin-1-ylpropyl N-[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
CID 25128075
[3-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-ethylcarbamic acid
CID 67448183
N-benzyl-3-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 53067072
3-[[3-(piperazine-1-carbonyl)phenyl]methyl]-1,3-benzoxazol-2-one
CID 39161903
[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid
CID 67447475
3-[[3-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]phenyl]methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 58486018
2-oxo-3-[[3-(5-piperazin-1-yl-2-pyridinyl)phenyl]methyl]-N-propyl-1,3-benzoxazole-5-carboxamide
CID 58486107
2-[2-oxo-5-(piperazine-1-carbonyl)-1,3-benzoxazol-3-yl]acetamide
CID 82062931
5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one
CID 53067164
3-benzyl-N-(2-methoxyethyl)-2-oxo-1,3-benzoxazole-5-carboxamide
CID 53067053
N,N-dimethyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzamide;dihydrochloride
CID 119994662
ethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
CID 25124417

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).