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

C17H22N2O6S — CID 71275797

IUPACbenzyl 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
SMILESCCN(C(=O)OCc1ccccc1)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIInChI=1S/C17H22N2O6S/c1-2-19(17(23)24-9-10-6-4-3-5-7-10)16-18-12-14(22)13(21)11(8-20)25-15(12)26-16/h3-7,11-15,20-22H,2,8-9H2,1H3/t11-,12-,13-,14-,15-/m1/s1
InChIKeyLJUDGKPXSKZWKF-KJWHEZOQSA-N
MW382.44 g/mol
LogP0.56
Rot. Bonds4

About 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

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 (PubChem CID 71275797) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID71275797
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Namebenzyl 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
SMILESCCN(C(=O)OCc1ccccc1)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIInChI=1S/C17H22N2O6S/c1-2-19(17(23)24-9-10-6-4-3-5-7-10)16-18-12-14(22)13(21)11(8-20)25-15(12)26-16/h3-7,11-15,20-22H,2,8-9H2,1H3/t11-,12-,13-,14-,15-/m1/s1
InChIKeyLJUDGKPXSKZWKF-KJWHEZOQSA-N
XLogP0.56
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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
tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 123194915
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
5-(hydroxymethyl)-2-[methoxy(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 77138828
tert-butyl 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-(2-butoxyethyl)carbamate
CID 69280820
tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-[(propan-2-ylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 86713154
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5R,6R,7S,7aR)-5-(2-fluoroethyl)-N,N,6-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine;trichloroborane
CID 159623589
[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl-ethylcarbamic acid
CID 126597595
[(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
[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
2-[(3aR,5R,6R,7aR)-2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol
CID 69083599
tert-butyl N-[(3aR,5R,6S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 123269109

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C(=O)OCc1ccccc1)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1.
What is the InChIKey of 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?
The InChIKey is LJUDGKPXSKZWKF-KJWHEZOQSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-2-19(17(23)24-9-10-6-4-3-5-7-10)16-18-12-14(22)13(21)11(8-20)25-15(12)26-16/h3-7,11-15,20-22H,2,8-9H2,1H3/t11-,12-,13-,14-,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 382.44 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71275797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).