N-[[2-(azetidin-1-ylmethyl)phenyl]methyl]-2-ethenyl-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline;formic acid

C24H26FN3O4S2 — CID 162184217

IUPACN-[[2-(azetidin-1-ylmethyl)phenyl]methyl]-2-ethenyl-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline;formic acid
SMILESC=Cc1cc(S(=O)(=O)Cc2cscn2)c(F)cc1NCc1ccccc1CN1CCC1.O=CO
InChIInChI=1S/C23H24FN3O2S2.CH2O2/c1-2-17-10-23(31(28,29)15-20-14-30-16-26-20)21(24)11-22(17)25-12-18-6-3-4-7-19(18)13-27-8-5-9-27;2-1-3/h2-4,6-7,10-11,14,16,25H,1,5,8-9,12-13,15H2;1H,(H,2,3)
InChIKeyZPLDYONLMGQPFF-UHFFFAOYSA-N
MW503.62 g/mol
LogP4.42
Rot. Bonds9

About N-[[2-(azetidin-1-ylmethyl)phenyl]methyl]-2-ethenyl-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline;formic acid

N-[[2-(azetidin-1-ylmethyl)phenyl]methyl]-2-ethenyl-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline;formic acid (PubChem CID 162184217) has the molecular formula C24H26FN3O4S2 and a molecular weight of 503.62 g/mol. Its IUPAC name is N-[[2-(azetidin-1-ylmethyl)phenyl]methyl]-2-ethenyl-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline;formic acid.

Molecular Properties

Compound NameN-[[2-(azetidin-1-ylmethyl)phenyl]methyl]-2-ethenyl-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline;formic acid
PubChem CID162184217
Molecular FormulaC24H26FN3O4S2
Molecular Weight503.62 g/mol
Exact Mass503.13
IUPAC NameN-[[2-(azetidin-1-ylmethyl)phenyl]methyl]-2-ethenyl-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline;formic acid
SMILESC=Cc1cc(S(=O)(=O)Cc2cscn2)c(F)cc1NCc1ccccc1CN1CCC1.O=CO
InChIInChI=1S/C23H24FN3O2S2.CH2O2/c1-2-17-10-23(31(28,29)15-20-14-30-16-26-20)21(24)11-22(17)25-12-18-6-3-4-7-19(18)13-27-8-5-9-27;2-1-3/h2-4,6-7,10-11,14,16,25H,1,5,8-9,12-13,15H2;1H,(H,2,3)
InChIKeyZPLDYONLMGQPFF-UHFFFAOYSA-N
XLogP4.42
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 158458399
4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585181
[[4-[[2-(azetidin-1-ylmethyl)-4,5-difluorophenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate
CID 134585926
4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585910
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585890
4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 155562317
3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160826613
N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-3-methyl-5-(1,3-thiazol-4-ylmethylsulfonyl)pyridin-2-amine;formic acid
CID 161364200
5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134602616
4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585958
2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160903451
N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-4-methyl-6-(1,2-thiazol-3-ylmethylsulfonyl)pyridin-3-amine;2,2,2-trifluoroacetic acid
CID 161269495

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azetidin-1-ylmethyl)phenyl]methyl]-2-ethenyl-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline;formic acid?
The IUPAC name of N-[[2-(azetidin-1-ylmethyl)phenyl]methyl]-2-ethenyl-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline;formic acid (CID 162184217) is N-[[2-(azetidin-1-ylmethyl)phenyl]methyl]-2-ethenyl-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline;formic acid.
What is the SMILES notation for N-[[2-(azetidin-1-ylmethyl)phenyl]methyl]-2-ethenyl-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline;formic acid?
The canonical SMILES for N-[[2-(azetidin-1-ylmethyl)phenyl]methyl]-2-ethenyl-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline;formic acid is C=Cc1cc(S(=O)(=O)Cc2cscn2)c(F)cc1NCc1ccccc1CN1CCC1.O=CO.
What is the InChIKey of N-[[2-(azetidin-1-ylmethyl)phenyl]methyl]-2-ethenyl-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline;formic acid?
The InChIKey is ZPLDYONLMGQPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2S2.CH2O2/c1-2-17-10-23(31(28,29)15-20-14-30-16-26-20)21(24)11-22(17)25-12-18-6-3-4-7-19(18)13-27-8-5-9-27;2-1-3/h2-4,6-7,10-11,14,16,25H,1,5,8-9,12-13,15H2;1H,(H,2,3).
What are the key properties of N-[[2-(azetidin-1-ylmethyl)phenyl]methyl]-2-ethenyl-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline;formic acid?
N-[[2-(azetidin-1-ylmethyl)phenyl]methyl]-2-ethenyl-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline;formic acid has a molecular weight of 503.62 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azetidin-1-ylmethyl)phenyl]methyl]-2-ethenyl-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline;formic acid is sourced from PubChem (CID 162184217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).