N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide

C16H19F3N4O2S — CID 159315446

IUPACN-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide
SMILESC[C@@H]1C(CN=[N+]=[N-])O[C@@H](Sc2ccccc2)C(NC(=O)C(F)(F)F)[C@H]1C
InChIInChI=1S/C16H19F3N4O2S/c1-9-10(2)13(22-15(24)16(17,18)19)14(25-12(9)8-21-23-20)26-11-6-4-3-5-7-11/h3-7,9-10,12-14H,8H2,1-2H3,(H,22,24)/t9-,10-,12?,13?,14-/m0/s1
InChIKeyDPRUXIWQLYIVCZ-YRAVHUQDSA-N
MW388.42 g/mol
LogP4.13
Rot. Bonds5

About N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide

N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 159315446) has the molecular formula C16H19F3N4O2S and a molecular weight of 388.42 g/mol. Its IUPAC name is N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide
PubChem CID159315446
Molecular FormulaC16H19F3N4O2S
Molecular Weight388.42 g/mol
Exact Mass388.12
IUPAC NameN-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide
SMILESC[C@@H]1C(CN=[N+]=[N-])O[C@@H](Sc2ccccc2)C(NC(=O)C(F)(F)F)[C@H]1C
InChIInChI=1S/C16H19F3N4O2S/c1-9-10(2)13(22-15(24)16(17,18)19)14(25-12(9)8-21-23-20)26-11-6-4-3-5-7-11/h3-7,9-10,12-14H,8H2,1-2H3,(H,22,24)/t9-,10-,12?,13?,14-/m0/s1
InChIKeyDPRUXIWQLYIVCZ-YRAVHUQDSA-N
XLogP4.13
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

[(3R,5S,6S)-4-acetyloxy-2-(azidomethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 122579615
[(3R,6S)-4-acetyloxy-2-(azidomethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 173751856
2-(4-fluorophenyl)sulfanyl-N-(4-methyl-2-morpholin-4-ylpentyl)acetamide
CID 134027092
2-(2-fluorophenyl)sulfanyl-N-(4-methyl-2-morpholin-4-ylpentyl)acetamide
CID 134027094
2-(3,4-difluorophenyl)sulfanyl-N-(4-methyl-2-morpholin-4-ylpentyl)acetamide
CID 134027156
[(3R,5R,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 58097846
[(3S,5S,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 70799047
2,2,2-trichloro-N-[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]acetamide
CID 117670847
N-[2-(4-aminocyclohexyl)oxyethyl]-2-phenylsulfanylacetamide
CID 63869797

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide (CID 159315446) is N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide is C[C@@H]1C(CN=[N+]=[N-])O[C@@H](Sc2ccccc2)C(NC(=O)C(F)(F)F)[C@H]1C.
What is the InChIKey of N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is DPRUXIWQLYIVCZ-YRAVHUQDSA-N. The full InChI is InChI=1S/C16H19F3N4O2S/c1-9-10(2)13(22-15(24)16(17,18)19)14(25-12(9)8-21-23-20)26-11-6-4-3-5-7-11/h3-7,9-10,12-14H,8H2,1-2H3,(H,22,24)/t9-,10-,12?,13?,14-/m0/s1.
What are the key properties of N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide?
N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 388.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 159315446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).