(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxy-3-(4-methoxyphenyl)propyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C18H26N2O5S — CID 76683849

IUPAC(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxy-3-(4-methoxyphenyl)propyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCOc1ccc(CC[C@@H](O)[C@H]2O[C@@H]3SC(N(C)C)=N[C@@H]3[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C18H26N2O5S/c1-20(2)18-19-13-14(22)15(23)16(25-17(13)26-18)12(21)9-6-10-4-7-11(24-3)8-5-10/h4-5,7-8,12-17,21-23H,6,9H2,1-3H3/t12-,13-,14-,15+,16-,17-/m1/s1
InChIKeyWTGBYAJIKYMGJC-NWHWRWDZSA-N
MW382.48 g/mol
LogP0.47
Rot. Bonds5

About (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxy-3-(4-methoxyphenyl)propyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxy-3-(4-methoxyphenyl)propyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 76683849) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxy-3-(4-methoxyphenyl)propyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxy-3-(4-methoxyphenyl)propyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID76683849
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxy-3-(4-methoxyphenyl)propyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCOc1ccc(CC[C@@H](O)[C@H]2O[C@@H]3SC(N(C)C)=N[C@@H]3[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C18H26N2O5S/c1-20(2)18-19-13-14(22)15(23)16(25-17(13)26-18)12(21)9-6-10-4-7-11(24-3)8-5-10/h4-5,7-8,12-17,21-23H,6,9H2,1-3H3/t12-,13-,14-,15+,16-,17-/m1/s1
InChIKeyWTGBYAJIKYMGJC-NWHWRWDZSA-N
XLogP0.47
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxy-3-(4-methoxyphenyl)propyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxy-3-(4-methoxyphenyl)propyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxy-3-(4-methoxyphenyl)propyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 76683849) is (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxy-3-(4-methoxyphenyl)propyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxy-3-(4-methoxyphenyl)propyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxy-3-(4-methoxyphenyl)propyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is COc1ccc(CC[C@@H](O)[C@H]2O[C@@H]3SC(N(C)C)=N[C@@H]3[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxy-3-(4-methoxyphenyl)propyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is WTGBYAJIKYMGJC-NWHWRWDZSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-20(2)18-19-13-14(22)15(23)16(25-17(13)26-18)12(21)9-6-10-4-7-11(24-3)8-5-10/h4-5,7-8,12-17,21-23H,6,9H2,1-3H3/t12-,13-,14-,15+,16-,17-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxy-3-(4-methoxyphenyl)propyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxy-3-(4-methoxyphenyl)propyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 382.48 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxy-3-(4-methoxyphenyl)propyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 76683849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).