5-acetamido-N-[[(3S)-4-benzylthiomorpholin-3-yl]methyl]-2-fluorobenzamide

C21H24FN3O2S — CID 100632762

IUPAC5-acetamido-N-[[(3S)-4-benzylthiomorpholin-3-yl]methyl]-2-fluorobenzamide
SMILESCC(=O)Nc1ccc(F)c(C(=O)NC[C@H]2CSCCN2Cc2ccccc2)c1
InChIInChI=1S/C21H24FN3O2S/c1-15(26)24-17-7-8-20(22)19(11-17)21(27)23-12-18-14-28-10-9-25(18)13-16-5-3-2-4-6-16/h2-8,11,18H,9-10,12-14H2,1H3,(H,23,27)(H,24,26)/t18-/m0/s1
InChIKeyAXQBNPAEYFMVJY-SFHVURJKSA-N
MW401.51 g/mol
LogP3.13
Rot. Bonds6

About 5-acetamido-N-[[(3S)-4-benzylthiomorpholin-3-yl]methyl]-2-fluorobenzamide

5-acetamido-N-[[(3S)-4-benzylthiomorpholin-3-yl]methyl]-2-fluorobenzamide (PubChem CID 100632762) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is 5-acetamido-N-[[(3S)-4-benzylthiomorpholin-3-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-acetamido-N-[[(3S)-4-benzylthiomorpholin-3-yl]methyl]-2-fluorobenzamide
PubChem CID100632762
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name5-acetamido-N-[[(3S)-4-benzylthiomorpholin-3-yl]methyl]-2-fluorobenzamide
SMILESCC(=O)Nc1ccc(F)c(C(=O)NC[C@H]2CSCCN2Cc2ccccc2)c1
InChIInChI=1S/C21H24FN3O2S/c1-15(26)24-17-7-8-20(22)19(11-17)21(27)23-12-18-14-28-10-9-25(18)13-16-5-3-2-4-6-16/h2-8,11,18H,9-10,12-14H2,1H3,(H,23,27)(H,24,26)/t18-/m0/s1
InChIKeyAXQBNPAEYFMVJY-SFHVURJKSA-N
XLogP3.13
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[(4-benzylthiomorpholin-3-yl)methyl]-5-chloro-2-methoxybenzamide
CID 10024275
N-[[(3R)-4-benzylthiomorpholin-3-yl]methyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide
CID 100633586
N-[(4-benzylthiomorpholin-3-yl)methyl]but-2-ynamide
CID 146083677
N'-(4-acetamidophenyl)-N-[(1-benzylpyrrolidin-2-yl)methyl]oxamide
CID 166207297
5-acetamido-2-fluoro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 60567676
5-acetamido-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-fluorobenzamide
CID 60567599
5-acetamido-2-fluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide
CID 110908798
5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide
CID 115684594
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzamide
CID 47136529
5-acetamido-2-fluoro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119445288
2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526764
N-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide
CID 42659105

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-[[(3S)-4-benzylthiomorpholin-3-yl]methyl]-2-fluorobenzamide?
The IUPAC name of 5-acetamido-N-[[(3S)-4-benzylthiomorpholin-3-yl]methyl]-2-fluorobenzamide (CID 100632762) is 5-acetamido-N-[[(3S)-4-benzylthiomorpholin-3-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for 5-acetamido-N-[[(3S)-4-benzylthiomorpholin-3-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for 5-acetamido-N-[[(3S)-4-benzylthiomorpholin-3-yl]methyl]-2-fluorobenzamide is CC(=O)Nc1ccc(F)c(C(=O)NC[C@H]2CSCCN2Cc2ccccc2)c1.
What is the InChIKey of 5-acetamido-N-[[(3S)-4-benzylthiomorpholin-3-yl]methyl]-2-fluorobenzamide?
The InChIKey is AXQBNPAEYFMVJY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c1-15(26)24-17-7-8-20(22)19(11-17)21(27)23-12-18-14-28-10-9-25(18)13-16-5-3-2-4-6-16/h2-8,11,18H,9-10,12-14H2,1H3,(H,23,27)(H,24,26)/t18-/m0/s1.
What are the key properties of 5-acetamido-N-[[(3S)-4-benzylthiomorpholin-3-yl]methyl]-2-fluorobenzamide?
5-acetamido-N-[[(3S)-4-benzylthiomorpholin-3-yl]methyl]-2-fluorobenzamide has a molecular weight of 401.51 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N-[[(3S)-4-benzylthiomorpholin-3-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 100632762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).