N-[(E)-1-(3,5-dichlorophenyl)sulfanyl-2-(methylamino)-3-pyridin-4-yloxyprop-1-enyl]-N-propan-2-ylformamide

C19H21Cl2N3O2S — CID 142142608

IUPACN-[(E)-1-(3,5-dichlorophenyl)sulfanyl-2-(methylamino)-3-pyridin-4-yloxyprop-1-enyl]-N-propan-2-ylformamide
SMILESCN/C(COc1ccncc1)=C(/Sc1cc(Cl)cc(Cl)c1)N(C=O)C(C)C
InChIInChI=1S/C19H21Cl2N3O2S/c1-13(2)24(12-25)19(27-17-9-14(20)8-15(21)10-17)18(22-3)11-26-16-4-6-23-7-5-16/h4-10,12-13,22H,11H2,1-3H3/b19-18+
InChIKeyJKXJZNVLVJKEAJ-VHEBQXMUSA-N
MW426.37 g/mol
LogP4.81
Rot. Bonds9

About N-[(E)-1-(3,5-dichlorophenyl)sulfanyl-2-(methylamino)-3-pyridin-4-yloxyprop-1-enyl]-N-propan-2-ylformamide

N-[(E)-1-(3,5-dichlorophenyl)sulfanyl-2-(methylamino)-3-pyridin-4-yloxyprop-1-enyl]-N-propan-2-ylformamide (PubChem CID 142142608) has the molecular formula C19H21Cl2N3O2S and a molecular weight of 426.37 g/mol. Its IUPAC name is N-[(E)-1-(3,5-dichlorophenyl)sulfanyl-2-(methylamino)-3-pyridin-4-yloxyprop-1-enyl]-N-propan-2-ylformamide.

Molecular Properties

Compound NameN-[(E)-1-(3,5-dichlorophenyl)sulfanyl-2-(methylamino)-3-pyridin-4-yloxyprop-1-enyl]-N-propan-2-ylformamide
PubChem CID142142608
Molecular FormulaC19H21Cl2N3O2S
Molecular Weight426.37 g/mol
Exact Mass425.07
IUPAC NameN-[(E)-1-(3,5-dichlorophenyl)sulfanyl-2-(methylamino)-3-pyridin-4-yloxyprop-1-enyl]-N-propan-2-ylformamide
SMILESCN/C(COc1ccncc1)=C(/Sc1cc(Cl)cc(Cl)c1)N(C=O)C(C)C
InChIInChI=1S/C19H21Cl2N3O2S/c1-13(2)24(12-25)19(27-17-9-14(20)8-15(21)10-17)18(22-3)11-26-16-4-6-23-7-5-16/h4-10,12-13,22H,11H2,1-3H3/b19-18+
InChIKeyJKXJZNVLVJKEAJ-VHEBQXMUSA-N
XLogP4.81
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(E)-1-(3,5-dichlorophenyl)sulfanyl-2-(methylamino)-3-pyridin-4-yloxyprop-1-enyl]-N-propan-2-ylformamide 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 N-[(E)-1-(3,5-dichlorophenyl)sulfanyl-2-(methylamino)-3-pyridin-4-yloxyprop-1-enyl]-N-propan-2-ylformamide?
The IUPAC name of N-[(E)-1-(3,5-dichlorophenyl)sulfanyl-2-(methylamino)-3-pyridin-4-yloxyprop-1-enyl]-N-propan-2-ylformamide (CID 142142608) is N-[(E)-1-(3,5-dichlorophenyl)sulfanyl-2-(methylamino)-3-pyridin-4-yloxyprop-1-enyl]-N-propan-2-ylformamide.
What is the SMILES notation for N-[(E)-1-(3,5-dichlorophenyl)sulfanyl-2-(methylamino)-3-pyridin-4-yloxyprop-1-enyl]-N-propan-2-ylformamide?
The canonical SMILES for N-[(E)-1-(3,5-dichlorophenyl)sulfanyl-2-(methylamino)-3-pyridin-4-yloxyprop-1-enyl]-N-propan-2-ylformamide is CN/C(COc1ccncc1)=C(/Sc1cc(Cl)cc(Cl)c1)N(C=O)C(C)C.
What is the InChIKey of N-[(E)-1-(3,5-dichlorophenyl)sulfanyl-2-(methylamino)-3-pyridin-4-yloxyprop-1-enyl]-N-propan-2-ylformamide?
The InChIKey is JKXJZNVLVJKEAJ-VHEBQXMUSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2S/c1-13(2)24(12-25)19(27-17-9-14(20)8-15(21)10-17)18(22-3)11-26-16-4-6-23-7-5-16/h4-10,12-13,22H,11H2,1-3H3/b19-18+.
What are the key properties of N-[(E)-1-(3,5-dichlorophenyl)sulfanyl-2-(methylamino)-3-pyridin-4-yloxyprop-1-enyl]-N-propan-2-ylformamide?
N-[(E)-1-(3,5-dichlorophenyl)sulfanyl-2-(methylamino)-3-pyridin-4-yloxyprop-1-enyl]-N-propan-2-ylformamide has a molecular weight of 426.37 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3,5-dichlorophenyl)sulfanyl-2-(methylamino)-3-pyridin-4-yloxyprop-1-enyl]-N-propan-2-ylformamide is sourced from PubChem (CID 142142608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).