4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

C21H29N5O4S — CID 118491864

IUPAC4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
SMILESCCO/N=C/c1ccc(OCCCCCN2CCN(c3ccnc(N)c3)S2(=O)=O)cc1
InChIInChI=1S/C21H29N5O4S/c1-2-30-24-17-18-6-8-20(9-7-18)29-15-5-3-4-12-25-13-14-26(31(25,27)28)19-10-11-23-21(22)16-19/h6-11,16-17H,2-5,12-15H2,1H3,(H2,22,23)/b24-17+
InChIKeyKJLMLQMGEUJKSI-JJIBRWJFSA-N
MW447.56 g/mol
LogP2.65
Rot. Bonds11

About 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (PubChem CID 118491864) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
PubChem CID118491864
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
SMILESCCO/N=C/c1ccc(OCCCCCN2CCN(c3ccnc(N)c3)S2(=O)=O)cc1
InChIInChI=1S/C21H29N5O4S/c1-2-30-24-17-18-6-8-20(9-7-18)29-15-5-3-4-12-25-13-14-26(31(25,27)28)19-10-11-23-21(22)16-19/h6-11,16-17H,2-5,12-15H2,1H3,(H2,22,23)/b24-17+
InChIKeyKJLMLQMGEUJKSI-JJIBRWJFSA-N
XLogP2.65
TPSA110.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine 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 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The IUPAC name of 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (CID 118491864) is 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.
What is the SMILES notation for 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The canonical SMILES for 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is CCO/N=C/c1ccc(OCCCCCN2CCN(c3ccnc(N)c3)S2(=O)=O)cc1.
What is the InChIKey of 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The InChIKey is KJLMLQMGEUJKSI-JJIBRWJFSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-2-30-24-17-18-6-8-20(9-7-18)29-15-5-3-4-12-25-13-14-26(31(25,27)28)19-10-11-23-21(22)16-19/h6-11,16-17H,2-5,12-15H2,1H3,(H2,22,23)/b24-17+.
What are the key properties of 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine has a molecular weight of 447.56 g/mol, XLogP of 2.65, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is sourced from PubChem (CID 118491864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).