N-[5-[(4-ethylphenyl)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-2-pyridinyl]acetamide

C22H28N2O6S — CID 11293816

IUPACN-[5-[(4-ethylphenyl)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-2-pyridinyl]acetamide
SMILESCCc1ccc(Cc2ccc(NC(C)=O)nc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H28N2O6S/c1-3-13-4-6-14(7-5-13)10-15-8-9-17(23-12(2)26)24-21(15)30-22-20(29)19(28)18(27)16(11-25)31-22/h4-9,16,18-20,22,25,27-29H,3,10-11H2,1-2H3,(H,23,24,26)/t16-,18-,19+,20-,22-/m1/s1
InChIKeyVEZDWNLVXDLOCG-QKYBYQKWSA-N
MW448.54 g/mol
LogP1.09
Rot. Bonds7

About N-[5-[(4-ethylphenyl)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-2-pyridinyl]acetamide

N-[5-[(4-ethylphenyl)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-2-pyridinyl]acetamide (PubChem CID 11293816) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[5-[(4-ethylphenyl)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[(4-ethylphenyl)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-2-pyridinyl]acetamide
PubChem CID11293816
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC NameN-[5-[(4-ethylphenyl)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-2-pyridinyl]acetamide
SMILESCCc1ccc(Cc2ccc(NC(C)=O)nc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H28N2O6S/c1-3-13-4-6-14(7-5-13)10-15-8-9-17(23-12(2)26)24-21(15)30-22-20(29)19(28)18(27)16(11-25)31-22/h4-9,16,18-20,22,25,27-29H,3,10-11H2,1-2H3,(H,23,24,26)/t16-,18-,19+,20-,22-/m1/s1
InChIKeyVEZDWNLVXDLOCG-QKYBYQKWSA-N
XLogP1.09
TPSA132.14 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58696035
[4-[[4-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]phenyl]urea
CID 42605877
(2R,3R,4S,5S,6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58696070
(6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol
CID 11168471
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[4-[(4-methoxyphenyl)methyl]-3-pyridinyl]oxy]thiane-3,4,5-triol
CID 58696057
4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide
CID 59771444
(2R,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 10046936
2-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]ethylurea
CID 23652165
(2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 59771406
(2S,3R,4S,5S,6S)-2-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 69199698
N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide
CID 23652164
[4-[(Z,2E)-3-methyl-2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyethylidene]pent-3-enyl]phenyl]urea
CID 143570923

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylphenyl)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[(4-ethylphenyl)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-2-pyridinyl]acetamide (CID 11293816) is N-[5-[(4-ethylphenyl)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[(4-ethylphenyl)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[(4-ethylphenyl)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-2-pyridinyl]acetamide is CCc1ccc(Cc2ccc(NC(C)=O)nc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of N-[5-[(4-ethylphenyl)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is VEZDWNLVXDLOCG-QKYBYQKWSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-3-13-4-6-14(7-5-13)10-15-8-9-17(23-12(2)26)24-21(15)30-22-20(29)19(28)18(27)16(11-25)31-22/h4-9,16,18-20,22,25,27-29H,3,10-11H2,1-2H3,(H,23,24,26)/t16-,18-,19+,20-,22-/m1/s1.
What are the key properties of N-[5-[(4-ethylphenyl)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-2-pyridinyl]acetamide?
N-[5-[(4-ethylphenyl)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 448.54 g/mol, XLogP of 1.09, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-ethylphenyl)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 11293816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).