2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide

C17H20N2O2S — CID 7518837

IUPAC2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide
SMILESCCC[C@H](NC(=O)CSc1cccc[n+]1[O-])c1ccccc1
InChIInChI=1S/C17H20N2O2S/c1-2-8-15(14-9-4-3-5-10-14)18-16(20)13-22-17-11-6-7-12-19(17)21/h3-7,9-12,15H,2,8,13H2,1H3,(H,18,20)/t15-/m0/s1
InChIKeyTWYZHGHEISZVIF-HNNXBMFYSA-N
MW316.43 g/mol
LogP3.07
Rot. Bonds7

About 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide

2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide (PubChem CID 7518837) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide
PubChem CID7518837
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide
SMILESCCC[C@H](NC(=O)CSc1cccc[n+]1[O-])c1ccccc1
InChIInChI=1S/C17H20N2O2S/c1-2-8-15(14-9-4-3-5-10-14)18-16(20)13-22-17-11-6-7-12-19(17)21/h3-7,9-12,15H,2,8,13H2,1H3,(H,18,20)/t15-/m0/s1
InChIKeyTWYZHGHEISZVIF-HNNXBMFYSA-N
XLogP3.07
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2413905
N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 47115703
methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate
CID 9288743
2-(4-bromophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 18290915
2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 46813464
2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid
CID 139068181
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 8605332
N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2383035
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
CID 7522794
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenylbutyl)acetamide
CID 51184247
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 2341292
N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 47138005

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide?
The IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide (CID 7518837) is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide?
The canonical SMILES for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide is CCC[C@H](NC(=O)CSc1cccc[n+]1[O-])c1ccccc1.
What is the InChIKey of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide?
The InChIKey is TWYZHGHEISZVIF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-2-8-15(14-9-4-3-5-10-14)18-16(20)13-22-17-11-6-7-12-19(17)21/h3-7,9-12,15H,2,8,13H2,1H3,(H,18,20)/t15-/m0/s1.
What are the key properties of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide?
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide has a molecular weight of 316.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide is sourced from PubChem (CID 7518837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).