N-[[(3aR,5R,6S,7R,7aR)-2-(ethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl]acetamide

C11H19N3O4S — CID 66549317

IUPACN-[[(3aR,5R,6S,7R,7aR)-2-(ethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl]acetamide
SMILESCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CNC(C)=O)O[C@@H]2S1
InChIInChI=1S/C11H19N3O4S/c1-3-12-11-14-7-9(17)8(16)6(4-13-5(2)15)18-10(7)19-11/h6-10,16-17H,3-4H2,1-2H3,(H,12,14)(H,13,15)/t6-,7-,8-,9-,10-/m1/s1
InChIKeyYSIDGLWNOSXIPA-VVULQXIFSA-N
MW289.36 g/mol
LogP-1.35
Rot. Bonds3

About N-[[(3aR,5R,6S,7R,7aR)-2-(ethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl]acetamide

N-[[(3aR,5R,6S,7R,7aR)-2-(ethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl]acetamide (PubChem CID 66549317) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is N-[[(3aR,5R,6S,7R,7aR)-2-(ethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3aR,5R,6S,7R,7aR)-2-(ethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl]acetamide
PubChem CID66549317
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC NameN-[[(3aR,5R,6S,7R,7aR)-2-(ethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl]acetamide
SMILESCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CNC(C)=O)O[C@@H]2S1
InChIInChI=1S/C11H19N3O4S/c1-3-12-11-14-7-9(17)8(16)6(4-13-5(2)15)18-10(7)19-11/h6-10,16-17H,3-4H2,1-2H3,(H,12,14)(H,13,15)/t6-,7-,8-,9-,10-/m1/s1
InChIKeyYSIDGLWNOSXIPA-VVULQXIFSA-N
XLogP-1.35
TPSA103.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[[(3aR,5R,6S,7R,7aR)-2-(ethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl]acetamide with MolForge

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Related Compounds

(3aR,5R,6S,7R,7aR)-5-[(cyclopropylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 66549508
(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,5S,6S,7R,7aR)-2-(ethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-5-carboxylic acid
CID 71271091
(3aR,5R,6S,7R,7aR)-2-(butylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 67205143
[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate
CID 66551926
(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
[(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-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]but-2-enamide
CID 78046962
(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-(1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71275812
(3aR,5R,6S,7R,7aR)-2-[chloro(ethyl)amino]-5-(ethylaminomethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 126606561
N-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]acetamide
CID 146048184
(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71275772

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,5R,6S,7R,7aR)-2-(ethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[(3aR,5R,6S,7R,7aR)-2-(ethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl]acetamide (CID 66549317) is N-[[(3aR,5R,6S,7R,7aR)-2-(ethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3aR,5R,6S,7R,7aR)-2-(ethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(3aR,5R,6S,7R,7aR)-2-(ethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl]acetamide is CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CNC(C)=O)O[C@@H]2S1.
What is the InChIKey of N-[[(3aR,5R,6S,7R,7aR)-2-(ethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl]acetamide?
The InChIKey is YSIDGLWNOSXIPA-VVULQXIFSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-3-12-11-14-7-9(17)8(16)6(4-13-5(2)15)18-10(7)19-11/h6-10,16-17H,3-4H2,1-2H3,(H,12,14)(H,13,15)/t6-,7-,8-,9-,10-/m1/s1.
What are the key properties of N-[[(3aR,5R,6S,7R,7aR)-2-(ethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl]acetamide?
N-[[(3aR,5R,6S,7R,7aR)-2-(ethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl]acetamide has a molecular weight of 289.36 g/mol, XLogP of -1.35, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,5R,6S,7R,7aR)-2-(ethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl]acetamide is sourced from PubChem (CID 66549317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).