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

C25H31N5O5 — CID 25128075

IUPAC3-piperazin-1-ylpropyl N-[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
SMILESCN(C)C(=O)c1ccc2oc(=O)n(Cc3cccc(NC(=O)OCCCN4CCNCC4)c3)c2c1
InChIInChI=1S/C25H31N5O5/c1-28(2)23(31)19-7-8-22-21(16-19)30(25(33)35-22)17-18-5-3-6-20(15-18)27-24(32)34-14-4-11-29-12-9-26-10-13-29/h3,5-8,15-16,26H,4,9-14,17H2,1-2H3,(H,27,32)
InChIKeySWPQPBFWWQMONT-UHFFFAOYSA-N
MW481.55 g/mol
LogP2.19
Rot. Bonds8

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

3-piperazin-1-ylpropyl N-[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate (PubChem CID 25128075) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is 3-piperazin-1-ylpropyl N-[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name3-piperazin-1-ylpropyl N-[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
PubChem CID25128075
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name3-piperazin-1-ylpropyl N-[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
SMILESCN(C)C(=O)c1ccc2oc(=O)n(Cc3cccc(NC(=O)OCCCN4CCNCC4)c3)c2c1
InChIInChI=1S/C25H31N5O5/c1-28(2)23(31)19-7-8-22-21(16-19)30(25(33)35-22)17-18-5-3-6-20(15-18)27-24(32)34-14-4-11-29-12-9-26-10-13-29/h3,5-8,15-16,26H,4,9-14,17H2,1-2H3,(H,27,32)
InChIKeySWPQPBFWWQMONT-UHFFFAOYSA-N
XLogP2.19
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-ylpropyl N-[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate?
The IUPAC name of 3-piperazin-1-ylpropyl N-[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate (CID 25128075) is 3-piperazin-1-ylpropyl N-[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 3-piperazin-1-ylpropyl N-[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for 3-piperazin-1-ylpropyl N-[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate is CN(C)C(=O)c1ccc2oc(=O)n(Cc3cccc(NC(=O)OCCCN4CCNCC4)c3)c2c1.
What is the InChIKey of 3-piperazin-1-ylpropyl N-[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate?
The InChIKey is SWPQPBFWWQMONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-28(2)23(31)19-7-8-22-21(16-19)30(25(33)35-22)17-18-5-3-6-20(15-18)27-24(32)34-14-4-11-29-12-9-26-10-13-29/h3,5-8,15-16,26H,4,9-14,17H2,1-2H3,(H,27,32).
What are the key properties of 3-piperazin-1-ylpropyl N-[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate?
3-piperazin-1-ylpropyl N-[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate has a molecular weight of 481.55 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-ylpropyl N-[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 25128075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).