[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate

C12H23N3O5S — CID 126606491

IUPAC[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate
SMILESCCNC(=O)OC[C@H]1O[C@@H]2SC(N(C)C)N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H23N3O5S/c1-4-13-12(18)19-5-6-8(16)9(17)7-10(20-6)21-11(14-7)15(2)3/h6-11,14,16-17H,4-5H2,1-3H3,(H,13,18)/t6-,7-,8-,9-,10-,11?/m1/s1
InChIKeySRVPMFYGVSZBAV-FWMCJMQLSA-N
MW321.40 g/mol
LogP-1.27
Rot. Bonds4

About [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate

[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate (PubChem CID 126606491) has the molecular formula C12H23N3O5S and a molecular weight of 321.40 g/mol. Its IUPAC name is [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate.

Molecular Properties

Compound Name[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate
PubChem CID126606491
Molecular FormulaC12H23N3O5S
Molecular Weight321.40 g/mol
Exact Mass321.14
IUPAC Name[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate
SMILESCCNC(=O)OC[C@H]1O[C@@H]2SC(N(C)C)N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H23N3O5S/c1-4-13-12(18)19-5-6-8(16)9(17)7-10(20-6)21-11(14-7)15(2)3/h6-11,14,16-17H,4-5H2,1-3H3,(H,13,18)/t6-,7-,8-,9-,10-,11?/m1/s1
InChIKeySRVPMFYGVSZBAV-FWMCJMQLSA-N
XLogP-1.27
TPSA103.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-ethylcarbamate
CID 101002627
[(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
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate
CID 98140406
[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-ethylcarbamate
CID 118254533
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl N-(5-oxododecyl)carbamate
CID 67702378
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methyloxan-2-yl]methyl N-heptylcarbamate
CID 141087416
[(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
3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propane-1-sulfinate
CID 90322093
[(2R,3S,4S,5R,6R)-6-[dodecanoyl(octadecyl)amino]-3,4,5-trihydroxyoxan-2-yl]methyl N-(2,2-dimethylpropyl)carbamate
CID 70388066
[(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-butylcarbamate
CID 139366950
azane;ethyl N-ethylcarbamate
CID 88547448
[(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl 4-(dimethylamino)butanoate
CID 175101897

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate?
The IUPAC name of [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate (CID 126606491) is [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate.
What is the SMILES notation for [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate?
The canonical SMILES for [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate is CCNC(=O)OC[C@H]1O[C@@H]2SC(N(C)C)N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate?
The InChIKey is SRVPMFYGVSZBAV-FWMCJMQLSA-N. The full InChI is InChI=1S/C12H23N3O5S/c1-4-13-12(18)19-5-6-8(16)9(17)7-10(20-6)21-11(14-7)15(2)3/h6-11,14,16-17H,4-5H2,1-3H3,(H,13,18)/t6-,7-,8-,9-,10-,11?/m1/s1.
What are the key properties of [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate?
[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate has a molecular weight of 321.40 g/mol, XLogP of -1.27, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate is sourced from PubChem (CID 126606491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).