(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-pyridin-2-yloxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C15H21N3O4S — CID 118122481

IUPAC(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-pyridin-2-yloxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC[C@H](Oc1ccccn1)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H21N3O4S/c1-8(21-9-6-4-5-7-16-9)13-12(20)11(19)10-14(22-13)23-15(17-10)18(2)3/h4-8,10-14,19-20H,1-3H3/t8-,10+,11+,12-,13+,14+/m0/s1
InChIKeyCINDBPCRRPCQEU-VWJSEBMVSA-N
MW339.42 g/mol
LogP0.33
Rot. Bonds3

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

(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-pyridin-2-yloxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 118122481) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-pyridin-2-yloxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-pyridin-2-yloxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID118122481
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-pyridin-2-yloxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC[C@H](Oc1ccccn1)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H21N3O4S/c1-8(21-9-6-4-5-7-16-9)13-12(20)11(19)10-14(22-13)23-15(17-10)18(2)3/h4-8,10-14,19-20H,1-3H3/t8-,10+,11+,12-,13+,14+/m0/s1
InChIKeyCINDBPCRRPCQEU-VWJSEBMVSA-N
XLogP0.33
TPSA87.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-pyridin-2-yloxyethyl]-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,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-pyridin-2-yloxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-pyridin-2-yloxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 118122481) is (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-pyridin-2-yloxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-pyridin-2-yloxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-pyridin-2-yloxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is C[C@H](Oc1ccccn1)[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,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-pyridin-2-yloxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is CINDBPCRRPCQEU-VWJSEBMVSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-8(21-9-6-4-5-7-16-9)13-12(20)11(19)10-14(22-13)23-15(17-10)18(2)3/h4-8,10-14,19-20H,1-3H3/t8-,10+,11+,12-,13+,14+/m0/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-pyridin-2-yloxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-pyridin-2-yloxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 339.42 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-pyridin-2-yloxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 118122481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).