N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-2-phenylacetamide

C15H18N2O5S — CID 77138914

IUPACN-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC1=NC2C(OC(CO)C(O)C2O)S1
InChIInChI=1S/C15H18N2O5S/c18-7-9-12(20)13(21)11-14(22-9)23-15(17-11)16-10(19)6-8-4-2-1-3-5-8/h1-5,9,11-14,18,20-21H,6-7H2,(H,16,17,19)
InChIKeyDEWHUAYFDGBKLG-UHFFFAOYSA-N
MW338.39 g/mol
LogP-0.74
Rot. Bonds3

About N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-2-phenylacetamide

N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-2-phenylacetamide (PubChem CID 77138914) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-2-phenylacetamide
PubChem CID77138914
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC NameN-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC1=NC2C(OC(CO)C(O)C2O)S1
InChIInChI=1S/C15H18N2O5S/c18-7-9-12(20)13(21)11-14(22-9)23-15(17-11)16-10(19)6-8-4-2-1-3-5-8/h1-5,9,11-14,18,20-21H,6-7H2,(H,16,17,19)
InChIKeyDEWHUAYFDGBKLG-UHFFFAOYSA-N
XLogP-0.74
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 24808478
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(3-hydroxypropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 66551359
benzyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 71275797
[2-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 122608474
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 122377964
[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl 3-phenylpropanoate
CID 102312265
(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71152108
2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71153347
[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl] N-ethylcarbamate
CID 140675222
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-5H-purin-2-yl]-2-phenylacetamide
CID 76845818
2-[4-(4-phenylbutyl)phenyl]-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
CID 59745013
[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] 2-phenylacetate
CID 131864914

Frequently Asked Questions

What is the IUPAC name of N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-2-phenylacetamide?
The IUPAC name of N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-2-phenylacetamide (CID 77138914) is N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-2-phenylacetamide is O=C(Cc1ccccc1)NC1=NC2C(OC(CO)C(O)C2O)S1.
What is the InChIKey of N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-2-phenylacetamide?
The InChIKey is DEWHUAYFDGBKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c18-7-9-12(20)13(21)11-14(22-9)23-15(17-11)16-10(19)6-8-4-2-1-3-5-8/h1-5,9,11-14,18,20-21H,6-7H2,(H,16,17,19).
What are the key properties of N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-2-phenylacetamide?
N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-2-phenylacetamide has a molecular weight of 338.39 g/mol, XLogP of -0.74, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 77138914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).