(3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(cyclopropylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C13H21N3O3S — CID 69081571

IUPAC(3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(cyclopropylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESO[C@H]1[C@H](O)[C@@H](CNC2CC2)O[C@@H]2SC(N3CCC3)=N[C@H]12
InChIInChI=1S/C13H21N3O3S/c17-10-8(6-14-7-2-3-7)19-12-9(11(10)18)15-13(20-12)16-4-1-5-16/h7-12,14,17-18H,1-6H2/t8-,9-,10-,11-,12-/m1/s1
InChIKeyHQADYRCEIMAROB-LZQZFOIKSA-N
MW299.40 g/mol
LogP-0.64
Rot. Bonds3

About (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(cyclopropylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(cyclopropylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 69081571) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(cyclopropylamino)methyl]-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-(azetidin-1-yl)-5-[(cyclopropylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID69081571
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name(3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(cyclopropylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESO[C@H]1[C@H](O)[C@@H](CNC2CC2)O[C@@H]2SC(N3CCC3)=N[C@H]12
InChIInChI=1S/C13H21N3O3S/c17-10-8(6-14-7-2-3-7)19-12-9(11(10)18)15-13(20-12)16-4-1-5-16/h7-12,14,17-18H,1-6H2/t8-,9-,10-,11-,12-/m1/s1
InChIKeyHQADYRCEIMAROB-LZQZFOIKSA-N
XLogP-0.64
TPSA77.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(cyclopropylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(cyclopropylamino)methyl]-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-(azetidin-1-yl)-5-[(cyclopropylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 69081571) is (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(cyclopropylamino)methyl]-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-(azetidin-1-yl)-5-[(cyclopropylamino)methyl]-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-(azetidin-1-yl)-5-[(cyclopropylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is O[C@H]1[C@H](O)[C@@H](CNC2CC2)O[C@@H]2SC(N3CCC3)=N[C@H]12.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(cyclopropylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is HQADYRCEIMAROB-LZQZFOIKSA-N. The full InChI is InChI=1S/C13H21N3O3S/c17-10-8(6-14-7-2-3-7)19-12-9(11(10)18)15-13(20-12)16-4-1-5-16/h7-12,14,17-18H,1-6H2/t8-,9-,10-,11-,12-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(cyclopropylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(cyclopropylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 299.40 g/mol, XLogP of -0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(cyclopropylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 69081571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).