3-[4-[(2,4-dimethoxyphenyl)methylimino]-2-methyl-1,3-thiazinan-2-yl]-4-fluoro-N-[(4-methoxyphenyl)methyl]aniline

C28H32FN3O3S — CID 136503499

IUPAC3-[4-[(2,4-dimethoxyphenyl)methylimino]-2-methyl-1,3-thiazinan-2-yl]-4-fluoro-N-[(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(CNc2ccc(F)c(C3(C)N/C(=N/Cc4ccc(OC)cc4OC)CCS3)c2)cc1
InChIInChI=1S/C28H32FN3O3S/c1-28(24-15-21(8-12-25(24)29)30-17-19-5-9-22(33-2)10-6-19)32-27(13-14-36-28)31-18-20-7-11-23(34-3)16-26(20)35-4/h5-12,15-16,30H,13-14,17-18H2,1-4H3,(H,31,32)
InChIKeyGXTZCBYAGPWXEI-UHFFFAOYSA-N
MW509.65 g/mol
LogP5.96
Rot. Bonds9

About 3-[4-[(2,4-dimethoxyphenyl)methylimino]-2-methyl-1,3-thiazinan-2-yl]-4-fluoro-N-[(4-methoxyphenyl)methyl]aniline

3-[4-[(2,4-dimethoxyphenyl)methylimino]-2-methyl-1,3-thiazinan-2-yl]-4-fluoro-N-[(4-methoxyphenyl)methyl]aniline (PubChem CID 136503499) has the molecular formula C28H32FN3O3S and a molecular weight of 509.65 g/mol. Its IUPAC name is 3-[4-[(2,4-dimethoxyphenyl)methylimino]-2-methyl-1,3-thiazinan-2-yl]-4-fluoro-N-[(4-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-[4-[(2,4-dimethoxyphenyl)methylimino]-2-methyl-1,3-thiazinan-2-yl]-4-fluoro-N-[(4-methoxyphenyl)methyl]aniline
PubChem CID136503499
Molecular FormulaC28H32FN3O3S
Molecular Weight509.65 g/mol
Exact Mass509.21
IUPAC Name3-[4-[(2,4-dimethoxyphenyl)methylimino]-2-methyl-1,3-thiazinan-2-yl]-4-fluoro-N-[(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(CNc2ccc(F)c(C3(C)N/C(=N/Cc4ccc(OC)cc4OC)CCS3)c2)cc1
InChIInChI=1S/C28H32FN3O3S/c1-28(24-15-21(8-12-25(24)29)30-17-19-5-9-22(33-2)10-6-19)32-27(13-14-36-28)31-18-20-7-11-23(34-3)16-26(20)35-4/h5-12,15-16,30H,13-14,17-18H2,1-4H3,(H,31,32)
InChIKeyGXTZCBYAGPWXEI-UHFFFAOYSA-N
XLogP5.96
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
N-[(2,4-dimethoxyphenyl)methyl]-3,4-dimethoxyaniline
CID 39427091
N-[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 775241
2-methoxy-5-[(4-methoxyphenyl)methylamino]phenol
CID 43743650
N-[(2,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-quinolin-2-imine
CID 174927015
2-[(3-fluoro-4-methoxyanilino)methyl]-5-methoxyphenol
CID 61263249
N-[(2,4-dimethoxyphenyl)methyl]-3,4-dimethylaniline
CID 775457
3,4,5-trifluoro-N-[(4-methoxyphenyl)methyl]aniline
CID 62809233
4-fluoro-N-[(6-methoxynaphthalen-2-yl)methyl]aniline
CID 29054094
[[2-fluoro-4-[(4-methoxyphenyl)methylamino]phenyl]-hydroxymethylidene]-methylazanium
CID 146771473
N-[2-fluoro-5-[(4-methoxyphenyl)methylamino]phenyl]acetamide
CID 60928382
N-[(2,4-dimethoxyphenyl)methyl]-1H-indol-5-amine
CID 28662205

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-dimethoxyphenyl)methylimino]-2-methyl-1,3-thiazinan-2-yl]-4-fluoro-N-[(4-methoxyphenyl)methyl]aniline?
The IUPAC name of 3-[4-[(2,4-dimethoxyphenyl)methylimino]-2-methyl-1,3-thiazinan-2-yl]-4-fluoro-N-[(4-methoxyphenyl)methyl]aniline (CID 136503499) is 3-[4-[(2,4-dimethoxyphenyl)methylimino]-2-methyl-1,3-thiazinan-2-yl]-4-fluoro-N-[(4-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-[4-[(2,4-dimethoxyphenyl)methylimino]-2-methyl-1,3-thiazinan-2-yl]-4-fluoro-N-[(4-methoxyphenyl)methyl]aniline?
The canonical SMILES for 3-[4-[(2,4-dimethoxyphenyl)methylimino]-2-methyl-1,3-thiazinan-2-yl]-4-fluoro-N-[(4-methoxyphenyl)methyl]aniline is COc1ccc(CNc2ccc(F)c(C3(C)N/C(=N/Cc4ccc(OC)cc4OC)CCS3)c2)cc1.
What is the InChIKey of 3-[4-[(2,4-dimethoxyphenyl)methylimino]-2-methyl-1,3-thiazinan-2-yl]-4-fluoro-N-[(4-methoxyphenyl)methyl]aniline?
The InChIKey is GXTZCBYAGPWXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3S/c1-28(24-15-21(8-12-25(24)29)30-17-19-5-9-22(33-2)10-6-19)32-27(13-14-36-28)31-18-20-7-11-23(34-3)16-26(20)35-4/h5-12,15-16,30H,13-14,17-18H2,1-4H3,(H,31,32).
What are the key properties of 3-[4-[(2,4-dimethoxyphenyl)methylimino]-2-methyl-1,3-thiazinan-2-yl]-4-fluoro-N-[(4-methoxyphenyl)methyl]aniline?
3-[4-[(2,4-dimethoxyphenyl)methylimino]-2-methyl-1,3-thiazinan-2-yl]-4-fluoro-N-[(4-methoxyphenyl)methyl]aniline has a molecular weight of 509.65 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-dimethoxyphenyl)methylimino]-2-methyl-1,3-thiazinan-2-yl]-4-fluoro-N-[(4-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 136503499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).