N-(4-cyanophenyl)-2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]acetamide

C14H16N2O4S — CID 11077706

IUPACN-(4-cyanophenyl)-2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]acetamide
SMILESN#Cc1ccc(NC(=O)C[C@H]2SC[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H16N2O4S/c15-6-8-1-3-9(4-2-8)16-12(18)5-11-14(20)13(19)10(17)7-21-11/h1-4,10-11,13-14,17,19-20H,5,7H2,(H,16,18)/t10-,11-,13+,14+/m1/s1
InChIKeyUPDDJZXTFACQES-RFHZTLPTSA-N
MW308.36 g/mol
LogP0.08
Rot. Bonds3

About N-(4-cyanophenyl)-2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]acetamide

N-(4-cyanophenyl)-2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]acetamide (PubChem CID 11077706) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]acetamide
PubChem CID11077706
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC NameN-(4-cyanophenyl)-2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]acetamide
SMILESN#Cc1ccc(NC(=O)C[C@H]2SC[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H16N2O4S/c15-6-8-1-3-9(4-2-8)16-12(18)5-11-14(20)13(19)10(17)7-21-11/h1-4,10-11,13-14,17,19-20H,5,7H2,(H,16,18)/t10-,11-,13+,14+/m1/s1
InChIKeyUPDDJZXTFACQES-RFHZTLPTSA-N
XLogP0.08
TPSA113.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-cyanophenyl)-2-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]acetamide
CID 10946763
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
N-(4-cyanophenyl)-2-cycloheptylacetamide
CID 115679897
N-(4-cyanophenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)acetamide
CID 106669426
N,N'-bis(4-cyanophenyl)pentanediamide
CID 730657
N-(4-cyanophenyl)-2-(2-formylpiperidin-1-yl)acetamide
CID 62654596
N-(4-cyanophenyl)-N'-(4-iodophenyl)propanediamide
CID 138582542
N-(4-cyanophenyl)-2-[cyclopropyl(methyl)amino]acetamide
CID 43243615
N-(4-cyanophenyl)-2-(3-ethylmorpholin-4-yl)acetamide
CID 43613167
N-(4-cyanophenyl)-2-[(1R,3S)-3-phenylcyclopentyl]acetamide
CID 121324973
[2-(4-cyanoanilino)-2-oxoethyl]-cyclooctylazanium
CID 9265471
trans-(1R,2R)-1-N,2-N-bis(4-cyanophenyl)cyclopropane-1,2-dicarboxamide
CID 124628395

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]acetamide?
The IUPAC name of N-(4-cyanophenyl)-2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]acetamide (CID 11077706) is N-(4-cyanophenyl)-2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]acetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]acetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]acetamide is N#Cc1ccc(NC(=O)C[C@H]2SC[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of N-(4-cyanophenyl)-2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]acetamide?
The InChIKey is UPDDJZXTFACQES-RFHZTLPTSA-N. The full InChI is InChI=1S/C14H16N2O4S/c15-6-8-1-3-9(4-2-8)16-12(18)5-11-14(20)13(19)10(17)7-21-11/h1-4,10-11,13-14,17,19-20H,5,7H2,(H,16,18)/t10-,11-,13+,14+/m1/s1.
What are the key properties of N-(4-cyanophenyl)-2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]acetamide?
N-(4-cyanophenyl)-2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]acetamide has a molecular weight of 308.36 g/mol, XLogP of 0.08, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]acetamide is sourced from PubChem (CID 11077706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).