tert-butyl N-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate

C24H32N4O5S — CID 91336761

IUPACtert-butyl N-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)N1CCN(c2ccccc2C=C2SC(=O)NC2=O)CC1
InChIInChI=1S/C24H32N4O5S/c1-24(2,3)33-22(31)25-11-7-6-10-20(29)28-14-12-27(13-15-28)18-9-5-4-8-17(18)16-19-21(30)26-23(32)34-19/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H,25,31)(H,26,30,32)
InChIKeyDWCUJNCMXDFOQS-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.35
Rot. Bonds7

About tert-butyl N-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate

tert-butyl N-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate (PubChem CID 91336761) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is tert-butyl N-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate
PubChem CID91336761
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Nametert-butyl N-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)N1CCN(c2ccccc2C=C2SC(=O)NC2=O)CC1
InChIInChI=1S/C24H32N4O5S/c1-24(2,3)33-22(31)25-11-7-6-10-20(29)28-14-12-27(13-15-28)18-9-5-4-8-17(18)16-19-21(30)26-23(32)34-19/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H,25,31)(H,26,30,32)
InChIKeyDWCUJNCMXDFOQS-UHFFFAOYSA-N
XLogP3.35
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate (CID 91336761) is tert-butyl N-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate is CC(C)(C)OC(=O)NCCCCC(=O)N1CCN(c2ccccc2C=C2SC(=O)NC2=O)CC1.
What is the InChIKey of tert-butyl N-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate?
The InChIKey is DWCUJNCMXDFOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-24(2,3)33-22(31)25-11-7-6-10-20(29)28-14-12-27(13-15-28)18-9-5-4-8-17(18)16-19-21(30)26-23(32)34-19/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H,25,31)(H,26,30,32).
What are the key properties of tert-butyl N-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate?
tert-butyl N-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate has a molecular weight of 488.61 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate is sourced from PubChem (CID 91336761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).