N-(2,6-dimethylphenyl)-4-[2-(2-fluorophenyl)ethyl]-3-methyl-5-oxothiomorpholine-3-carboxamide

C22H25FN2O2S — CID 53383050

IUPACN-(2,6-dimethylphenyl)-4-[2-(2-fluorophenyl)ethyl]-3-methyl-5-oxothiomorpholine-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1(C)CSCC(=O)N1CCc1ccccc1F
InChIInChI=1S/C22H25FN2O2S/c1-15-7-6-8-16(2)20(15)24-21(27)22(3)14-28-13-19(26)25(22)12-11-17-9-4-5-10-18(17)23/h4-10H,11-14H2,1-3H3,(H,24,27)
InChIKeyQBFJKXKCUHPGDL-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.96
Rot. Bonds5

About N-(2,6-dimethylphenyl)-4-[2-(2-fluorophenyl)ethyl]-3-methyl-5-oxothiomorpholine-3-carboxamide

N-(2,6-dimethylphenyl)-4-[2-(2-fluorophenyl)ethyl]-3-methyl-5-oxothiomorpholine-3-carboxamide (PubChem CID 53383050) has the molecular formula C22H25FN2O2S and a molecular weight of 400.52 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[2-(2-fluorophenyl)ethyl]-3-methyl-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[2-(2-fluorophenyl)ethyl]-3-methyl-5-oxothiomorpholine-3-carboxamide
PubChem CID53383050
Molecular FormulaC22H25FN2O2S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC NameN-(2,6-dimethylphenyl)-4-[2-(2-fluorophenyl)ethyl]-3-methyl-5-oxothiomorpholine-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1(C)CSCC(=O)N1CCc1ccccc1F
InChIInChI=1S/C22H25FN2O2S/c1-15-7-6-8-16(2)20(15)24-21(27)22(3)14-28-13-19(26)25(22)12-11-17-9-4-5-10-18(17)23/h4-10H,11-14H2,1-3H3,(H,24,27)
InChIKeyQBFJKXKCUHPGDL-UHFFFAOYSA-N
XLogP3.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[2-(2-fluorophenyl)ethyl]-3-methyl-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[2-(2-fluorophenyl)ethyl]-3-methyl-5-oxothiomorpholine-3-carboxamide (CID 53383050) is N-(2,6-dimethylphenyl)-4-[2-(2-fluorophenyl)ethyl]-3-methyl-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[2-(2-fluorophenyl)ethyl]-3-methyl-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[2-(2-fluorophenyl)ethyl]-3-methyl-5-oxothiomorpholine-3-carboxamide is Cc1cccc(C)c1NC(=O)C1(C)CSCC(=O)N1CCc1ccccc1F.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[2-(2-fluorophenyl)ethyl]-3-methyl-5-oxothiomorpholine-3-carboxamide?
The InChIKey is QBFJKXKCUHPGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2S/c1-15-7-6-8-16(2)20(15)24-21(27)22(3)14-28-13-19(26)25(22)12-11-17-9-4-5-10-18(17)23/h4-10H,11-14H2,1-3H3,(H,24,27).
What are the key properties of N-(2,6-dimethylphenyl)-4-[2-(2-fluorophenyl)ethyl]-3-methyl-5-oxothiomorpholine-3-carboxamide?
N-(2,6-dimethylphenyl)-4-[2-(2-fluorophenyl)ethyl]-3-methyl-5-oxothiomorpholine-3-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[2-(2-fluorophenyl)ethyl]-3-methyl-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 53383050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).