3-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-4-methoxy-N-methylbenzenesulfonamide

C25H27N5O4S — CID 176991661

IUPAC3-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC)c(-c2cnc3c(c2)NCC(CNCCc2ccc(C#N)cc2)O3)c1
InChIInChI=1S/C25H27N5O4S/c1-27-35(31,32)21-7-8-24(33-2)22(12-21)19-11-23-25(30-14-19)34-20(16-29-23)15-28-10-9-17-3-5-18(13-26)6-4-17/h3-8,11-12,14,20,27-29H,9-10,15-16H2,1-2H3
InChIKeyAMXWUAQSCFRMPZ-UHFFFAOYSA-N
MW493.59 g/mol
LogP2.54
Rot. Bonds9

About 3-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-4-methoxy-N-methylbenzenesulfonamide

3-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 176991661) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is 3-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-4-methoxy-N-methylbenzenesulfonamide
PubChem CID176991661
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name3-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC)c(-c2cnc3c(c2)NCC(CNCCc2ccc(C#N)cc2)O3)c1
InChIInChI=1S/C25H27N5O4S/c1-27-35(31,32)21-7-8-24(33-2)22(12-21)19-11-23-25(30-14-19)34-20(16-29-23)15-28-10-9-17-3-5-18(13-26)6-4-17/h3-8,11-12,14,20,27-29H,9-10,15-16H2,1-2H3
InChIKeyAMXWUAQSCFRMPZ-UHFFFAOYSA-N
XLogP2.54
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-4-methoxy-N-methylbenzenesulfonamide 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 3-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 3-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-4-methoxy-N-methylbenzenesulfonamide (CID 176991661) is 3-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-4-methoxy-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(OC)c(-c2cnc3c(c2)NCC(CNCCc2ccc(C#N)cc2)O3)c1.
What is the InChIKey of 3-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is AMXWUAQSCFRMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-27-35(31,32)21-7-8-24(33-2)22(12-21)19-11-23-25(30-14-19)34-20(16-29-23)15-28-10-9-17-3-5-18(13-26)6-4-17/h3-8,11-12,14,20,27-29H,9-10,15-16H2,1-2H3.
What are the key properties of 3-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-4-methoxy-N-methylbenzenesulfonamide?
3-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 493.59 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 176991661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).