N'-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)phenyl]octanediamide

C23H26N4O4S — CID 129085013

IUPACN'-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)phenyl]octanediamide
SMILESNC(=O)CCCCCCC(=O)Nc1ccc(-n2sc(=O)n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C23H26N4O4S/c24-20(28)10-6-1-2-7-11-21(29)25-18-12-14-19(15-13-18)27-22(30)26(23(31)32-27)16-17-8-4-3-5-9-17/h3-5,8-9,12-15H,1-2,6-7,10-11,16H2,(H2,24,28)(H,25,29)
InChIKeyBGLLWVQGLCZVJF-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.87
Rot. Bonds11

About N'-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)phenyl]octanediamide

N'-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)phenyl]octanediamide (PubChem CID 129085013) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N'-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)phenyl]octanediamide.

Molecular Properties

Compound NameN'-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)phenyl]octanediamide
PubChem CID129085013
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN'-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)phenyl]octanediamide
SMILESNC(=O)CCCCCCC(=O)Nc1ccc(-n2sc(=O)n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C23H26N4O4S/c24-20(28)10-6-1-2-7-11-21(29)25-18-12-14-19(15-13-18)27-22(30)26(23(31)32-27)16-17-8-4-3-5-9-17/h3-5,8-9,12-15H,1-2,6-7,10-11,16H2,(H2,24,28)(H,25,29)
InChIKeyBGLLWVQGLCZVJF-UHFFFAOYSA-N
XLogP2.87
TPSA116.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)phenyl]octanediamide with MolForge

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

Launch Full Analysis

Related Compounds

formamide;N-phenylheptanamide
CID 143464966
5-[(2-anilino-2-oxoethyl)amino]pentanamide
CID 106237405
N-phenylpentacosanamide
CID 19025260
N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
N,N'-bis(4-benzamidophenyl)hexanediamide
CID 17235924
N-phenylheptatetracontanamide
CID 150503307
11-anilino-11-oxoundecanoic acid
CID 150341840
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
N-[4-(heptanoylamino)phenyl]benzamide
CID 54789055
N'-[4-(trifluoromethyl)phenyl]nonanediamide
CID 91365401
7-amino-N-(4-anilinophenyl)heptanamide
CID 119676142
4-(dodecanoylamino)-N-phenylbenzamide
CID 5109500

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)phenyl]octanediamide?
The IUPAC name of N'-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)phenyl]octanediamide (CID 129085013) is N'-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)phenyl]octanediamide.
What is the SMILES notation for N'-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)phenyl]octanediamide?
The canonical SMILES for N'-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)phenyl]octanediamide is NC(=O)CCCCCCC(=O)Nc1ccc(-n2sc(=O)n(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of N'-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)phenyl]octanediamide?
The InChIKey is BGLLWVQGLCZVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c24-20(28)10-6-1-2-7-11-21(29)25-18-12-14-19(15-13-18)27-22(30)26(23(31)32-27)16-17-8-4-3-5-9-17/h3-5,8-9,12-15H,1-2,6-7,10-11,16H2,(H2,24,28)(H,25,29).
What are the key properties of N'-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)phenyl]octanediamide?
N'-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)phenyl]octanediamide has a molecular weight of 454.55 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)phenyl]octanediamide is sourced from PubChem (CID 129085013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).