N-[4-[[3-fluoro-5-(oxan-4-ylmethoxymethyl)phenyl]sulfanylmethyl]phenyl]-N-methylacetamide

C23H28FNO3S — CID 18994262

IUPACN-[4-[[3-fluoro-5-(oxan-4-ylmethoxymethyl)phenyl]sulfanylmethyl]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(CSc2cc(F)cc(COCC3CCOCC3)c2)cc1
InChIInChI=1S/C23H28FNO3S/c1-17(26)25(2)22-5-3-19(4-6-22)16-29-23-12-20(11-21(24)13-23)15-28-14-18-7-9-27-10-8-18/h3-6,11-13,18H,7-10,14-16H2,1-2H3
InChIKeyGPPVKJVSLIDDCB-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.04
Rot. Bonds8

About N-[4-[[3-fluoro-5-(oxan-4-ylmethoxymethyl)phenyl]sulfanylmethyl]phenyl]-N-methylacetamide

N-[4-[[3-fluoro-5-(oxan-4-ylmethoxymethyl)phenyl]sulfanylmethyl]phenyl]-N-methylacetamide (PubChem CID 18994262) has the molecular formula C23H28FNO3S and a molecular weight of 417.55 g/mol. Its IUPAC name is N-[4-[[3-fluoro-5-(oxan-4-ylmethoxymethyl)phenyl]sulfanylmethyl]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[[3-fluoro-5-(oxan-4-ylmethoxymethyl)phenyl]sulfanylmethyl]phenyl]-N-methylacetamide
PubChem CID18994262
Molecular FormulaC23H28FNO3S
Molecular Weight417.55 g/mol
Exact Mass417.18
IUPAC NameN-[4-[[3-fluoro-5-(oxan-4-ylmethoxymethyl)phenyl]sulfanylmethyl]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(CSc2cc(F)cc(COCC3CCOCC3)c2)cc1
InChIInChI=1S/C23H28FNO3S/c1-17(26)25(2)22-5-3-19(4-6-22)16-29-23-12-20(11-21(24)13-23)15-28-14-18-7-9-27-10-8-18/h3-6,11-13,18H,7-10,14-16H2,1-2H3
InChIKeyGPPVKJVSLIDDCB-UHFFFAOYSA-N
XLogP5.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[4-[[3-fluoro-5-(oxan-4-ylmethoxymethyl)phenyl]sulfanylmethyl]phenyl]-N-methylacetamide 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-[4-[[3-fluoro-5-(oxan-4-ylmethoxymethyl)phenyl]sulfanylmethyl]phenyl]-N-methylacetamide?
The IUPAC name of N-[4-[[3-fluoro-5-(oxan-4-ylmethoxymethyl)phenyl]sulfanylmethyl]phenyl]-N-methylacetamide (CID 18994262) is N-[4-[[3-fluoro-5-(oxan-4-ylmethoxymethyl)phenyl]sulfanylmethyl]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[[3-fluoro-5-(oxan-4-ylmethoxymethyl)phenyl]sulfanylmethyl]phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[[3-fluoro-5-(oxan-4-ylmethoxymethyl)phenyl]sulfanylmethyl]phenyl]-N-methylacetamide is CC(=O)N(C)c1ccc(CSc2cc(F)cc(COCC3CCOCC3)c2)cc1.
What is the InChIKey of N-[4-[[3-fluoro-5-(oxan-4-ylmethoxymethyl)phenyl]sulfanylmethyl]phenyl]-N-methylacetamide?
The InChIKey is GPPVKJVSLIDDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3S/c1-17(26)25(2)22-5-3-19(4-6-22)16-29-23-12-20(11-21(24)13-23)15-28-14-18-7-9-27-10-8-18/h3-6,11-13,18H,7-10,14-16H2,1-2H3.
What are the key properties of N-[4-[[3-fluoro-5-(oxan-4-ylmethoxymethyl)phenyl]sulfanylmethyl]phenyl]-N-methylacetamide?
N-[4-[[3-fluoro-5-(oxan-4-ylmethoxymethyl)phenyl]sulfanylmethyl]phenyl]-N-methylacetamide has a molecular weight of 417.55 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-fluoro-5-(oxan-4-ylmethoxymethyl)phenyl]sulfanylmethyl]phenyl]-N-methylacetamide is sourced from PubChem (CID 18994262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).