N-[(1S,2S)-1-(2-fluorophenyl)-1-methoxypropan-2-yl]-1,4-thiazepane-4-carboxamide

C16H23FN2O2S — CID 124882759

IUPACN-[(1S,2S)-1-(2-fluorophenyl)-1-methoxypropan-2-yl]-1,4-thiazepane-4-carboxamide
SMILESCO[C@@H](c1ccccc1F)[C@H](C)NC(=O)N1CCCSCC1
InChIInChI=1S/C16H23FN2O2S/c1-12(15(21-2)13-6-3-4-7-14(13)17)18-16(20)19-8-5-10-22-11-9-19/h3-4,6-7,12,15H,5,8-11H2,1-2H3,(H,18,20)/t12-,15+/m0/s1
InChIKeyAYABFBYDBKJVBB-SWLSCSKDSA-N
MW326.44 g/mol
LogP3.05
Rot. Bonds4

About N-[(1S,2S)-1-(2-fluorophenyl)-1-methoxypropan-2-yl]-1,4-thiazepane-4-carboxamide

N-[(1S,2S)-1-(2-fluorophenyl)-1-methoxypropan-2-yl]-1,4-thiazepane-4-carboxamide (PubChem CID 124882759) has the molecular formula C16H23FN2O2S and a molecular weight of 326.44 g/mol. Its IUPAC name is N-[(1S,2S)-1-(2-fluorophenyl)-1-methoxypropan-2-yl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-(2-fluorophenyl)-1-methoxypropan-2-yl]-1,4-thiazepane-4-carboxamide
PubChem CID124882759
Molecular FormulaC16H23FN2O2S
Molecular Weight326.44 g/mol
Exact Mass326.15
IUPAC NameN-[(1S,2S)-1-(2-fluorophenyl)-1-methoxypropan-2-yl]-1,4-thiazepane-4-carboxamide
SMILESCO[C@@H](c1ccccc1F)[C@H](C)NC(=O)N1CCCSCC1
InChIInChI=1S/C16H23FN2O2S/c1-12(15(21-2)13-6-3-4-7-14(13)17)18-16(20)19-8-5-10-22-11-9-19/h3-4,6-7,12,15H,5,8-11H2,1-2H3,(H,18,20)/t12-,15+/m0/s1
InChIKeyAYABFBYDBKJVBB-SWLSCSKDSA-N
XLogP3.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S,2S)-1-(2-fluorophenyl)-1-methoxypropan-2-yl]-1,4-thiazepane-4-carboxamide with MolForge

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Related Compounds

(3aS,6aR)-2-[[1-(2-fluorophenyl)-1-methoxypropan-2-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122009114
(2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid
CID 104898970
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]thiomorpholine-4-carboxamide
CID 86941232
(2S,4S)-N-[1-(2-fluorophenyl)-1-methoxypropan-2-yl]-2-methylpiperidine-4-carboxamide
CID 120641315
N-[(1S,2S)-1-(2-fluorophenyl)-1-methoxypropan-2-yl]-1-phenylpyrazole-4-carboxamide
CID 97258900
1-[[1-(2-chlorophenyl)-1-methoxypropan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123510
N-(1,2-diphenylethyl)-1,4-thiazepane-4-carboxamide
CID 87000158
3-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423085
1-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122008715
5-[[1-(2-fluorophenyl)-1-methoxypropan-2-yl]amino]pyrazine-2-carboxylic acid
CID 122050315
(2R)-2-(2-chlorophenyl)-2-(thiomorpholine-4-carbonylamino)acetic acid
CID 107315934
1-[3-fluoro-2-(1,4-thiazepan-4-yl)phenyl]ethanamine
CID 114058661

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(2-fluorophenyl)-1-methoxypropan-2-yl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[(1S,2S)-1-(2-fluorophenyl)-1-methoxypropan-2-yl]-1,4-thiazepane-4-carboxamide (CID 124882759) is N-[(1S,2S)-1-(2-fluorophenyl)-1-methoxypropan-2-yl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1-(2-fluorophenyl)-1-methoxypropan-2-yl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[(1S,2S)-1-(2-fluorophenyl)-1-methoxypropan-2-yl]-1,4-thiazepane-4-carboxamide is CO[C@@H](c1ccccc1F)[C@H](C)NC(=O)N1CCCSCC1.
What is the InChIKey of N-[(1S,2S)-1-(2-fluorophenyl)-1-methoxypropan-2-yl]-1,4-thiazepane-4-carboxamide?
The InChIKey is AYABFBYDBKJVBB-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H23FN2O2S/c1-12(15(21-2)13-6-3-4-7-14(13)17)18-16(20)19-8-5-10-22-11-9-19/h3-4,6-7,12,15H,5,8-11H2,1-2H3,(H,18,20)/t12-,15+/m0/s1.
What are the key properties of N-[(1S,2S)-1-(2-fluorophenyl)-1-methoxypropan-2-yl]-1,4-thiazepane-4-carboxamide?
N-[(1S,2S)-1-(2-fluorophenyl)-1-methoxypropan-2-yl]-1,4-thiazepane-4-carboxamide has a molecular weight of 326.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(2-fluorophenyl)-1-methoxypropan-2-yl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 124882759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).