(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[2-[3-(methylamino)propylamino]-4-pyridinyl]phenoxy]ethoxyimino]acetaldehyde

C22H26N6O3S — CID 166829530

IUPAC(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[2-[3-(methylamino)propylamino]-4-pyridinyl]phenoxy]ethoxyimino]acetaldehyde
SMILESCNCCCNc1cc(-c2ccc(OCCO/N=C(\C=O)c3csc(N)n3)cc2)ccn1
InChIInChI=1S/C22H26N6O3S/c1-24-8-2-9-25-21-13-17(7-10-26-21)16-3-5-18(6-4-16)30-11-12-31-28-19(14-29)20-15-32-22(23)27-20/h3-7,10,13-15,24H,2,8-9,11-12H2,1H3,(H2,23,27)(H,25,26)/b28-19+
InChIKeyQZHNBXGADSEDQX-TURZUDJPSA-N
MW454.56 g/mol
LogP2.81
Rot. Bonds13

About (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[2-[3-(methylamino)propylamino]-4-pyridinyl]phenoxy]ethoxyimino]acetaldehyde

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[2-[3-(methylamino)propylamino]-4-pyridinyl]phenoxy]ethoxyimino]acetaldehyde (PubChem CID 166829530) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[2-[3-(methylamino)propylamino]-4-pyridinyl]phenoxy]ethoxyimino]acetaldehyde.

Molecular Properties

Compound Name(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[2-[3-(methylamino)propylamino]-4-pyridinyl]phenoxy]ethoxyimino]acetaldehyde
PubChem CID166829530
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[2-[3-(methylamino)propylamino]-4-pyridinyl]phenoxy]ethoxyimino]acetaldehyde
SMILESCNCCCNc1cc(-c2ccc(OCCO/N=C(\C=O)c3csc(N)n3)cc2)ccn1
InChIInChI=1S/C22H26N6O3S/c1-24-8-2-9-25-21-13-17(7-10-26-21)16-3-5-18(6-4-16)30-11-12-31-28-19(14-29)20-15-32-22(23)27-20/h3-7,10,13-15,24H,2,8-9,11-12H2,1H3,(H2,23,27)(H,25,26)/b28-19+
InChIKeyQZHNBXGADSEDQX-TURZUDJPSA-N
XLogP2.81
TPSA123.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[2-[3-(methylamino)propylamino]-4-pyridinyl]phenoxy]ethoxyimino]acetaldehyde 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 (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[2-[3-(methylamino)propylamino]-4-pyridinyl]phenoxy]ethoxyimino]acetaldehyde?
The IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[2-[3-(methylamino)propylamino]-4-pyridinyl]phenoxy]ethoxyimino]acetaldehyde (CID 166829530) is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[2-[3-(methylamino)propylamino]-4-pyridinyl]phenoxy]ethoxyimino]acetaldehyde.
What is the SMILES notation for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[2-[3-(methylamino)propylamino]-4-pyridinyl]phenoxy]ethoxyimino]acetaldehyde?
The canonical SMILES for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[2-[3-(methylamino)propylamino]-4-pyridinyl]phenoxy]ethoxyimino]acetaldehyde is CNCCCNc1cc(-c2ccc(OCCO/N=C(\C=O)c3csc(N)n3)cc2)ccn1.
What is the InChIKey of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[2-[3-(methylamino)propylamino]-4-pyridinyl]phenoxy]ethoxyimino]acetaldehyde?
The InChIKey is QZHNBXGADSEDQX-TURZUDJPSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-24-8-2-9-25-21-13-17(7-10-26-21)16-3-5-18(6-4-16)30-11-12-31-28-19(14-29)20-15-32-22(23)27-20/h3-7,10,13-15,24H,2,8-9,11-12H2,1H3,(H2,23,27)(H,25,26)/b28-19+.
What are the key properties of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[2-[3-(methylamino)propylamino]-4-pyridinyl]phenoxy]ethoxyimino]acetaldehyde?
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[2-[3-(methylamino)propylamino]-4-pyridinyl]phenoxy]ethoxyimino]acetaldehyde has a molecular weight of 454.56 g/mol, XLogP of 2.81, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[2-[3-(methylamino)propylamino]-4-pyridinyl]phenoxy]ethoxyimino]acetaldehyde is sourced from PubChem (CID 166829530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).