(3aR,5S,7S,7aR)-2-(azetidin-1-yl)-5-[(cyclopentylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol

C15H25N3O2S — CID 69280845

IUPAC(3aR,5S,7S,7aR)-2-(azetidin-1-yl)-5-[(cyclopentylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol
SMILESO[C@H]1C[C@@H](CNC2CCCC2)O[C@@H]2SC(N3CCC3)=N[C@@H]21
InChIInChI=1S/C15H25N3O2S/c19-12-8-11(9-16-10-4-1-2-5-10)20-14-13(12)17-15(21-14)18-6-3-7-18/h10-14,16,19H,1-9H2/t11-,12-,13+,14+/m0/s1
InChIKeyKRKYMMMDMDWXMX-IGQOVBAYSA-N
MW311.45 g/mol
LogP1.17
Rot. Bonds3

About (3aR,5S,7S,7aR)-2-(azetidin-1-yl)-5-[(cyclopentylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol

(3aR,5S,7S,7aR)-2-(azetidin-1-yl)-5-[(cyclopentylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol (PubChem CID 69280845) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is (3aR,5S,7S,7aR)-2-(azetidin-1-yl)-5-[(cyclopentylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol.

Molecular Properties

Compound Name(3aR,5S,7S,7aR)-2-(azetidin-1-yl)-5-[(cyclopentylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol
PubChem CID69280845
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name(3aR,5S,7S,7aR)-2-(azetidin-1-yl)-5-[(cyclopentylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol
SMILESO[C@H]1C[C@@H](CNC2CCCC2)O[C@@H]2SC(N3CCC3)=N[C@@H]21
InChIInChI=1S/C15H25N3O2S/c19-12-8-11(9-16-10-4-1-2-5-10)20-14-13(12)17-15(21-14)18-6-3-7-18/h10-14,16,19H,1-9H2/t11-,12-,13+,14+/m0/s1
InChIKeyKRKYMMMDMDWXMX-IGQOVBAYSA-N
XLogP1.17
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,5S,7S,7aR)-2-(azetidin-1-yl)-5-[(cyclopentylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7S,7aR)-2-(azetidin-1-yl)-5-[(cyclopentylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol?
The IUPAC name of (3aR,5S,7S,7aR)-2-(azetidin-1-yl)-5-[(cyclopentylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol (CID 69280845) is (3aR,5S,7S,7aR)-2-(azetidin-1-yl)-5-[(cyclopentylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol.
What is the SMILES notation for (3aR,5S,7S,7aR)-2-(azetidin-1-yl)-5-[(cyclopentylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol?
The canonical SMILES for (3aR,5S,7S,7aR)-2-(azetidin-1-yl)-5-[(cyclopentylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol is O[C@H]1C[C@@H](CNC2CCCC2)O[C@@H]2SC(N3CCC3)=N[C@@H]21.
What is the InChIKey of (3aR,5S,7S,7aR)-2-(azetidin-1-yl)-5-[(cyclopentylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol?
The InChIKey is KRKYMMMDMDWXMX-IGQOVBAYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c19-12-8-11(9-16-10-4-1-2-5-10)20-14-13(12)17-15(21-14)18-6-3-7-18/h10-14,16,19H,1-9H2/t11-,12-,13+,14+/m0/s1.
What are the key properties of (3aR,5S,7S,7aR)-2-(azetidin-1-yl)-5-[(cyclopentylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol?
(3aR,5S,7S,7aR)-2-(azetidin-1-yl)-5-[(cyclopentylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol has a molecular weight of 311.45 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7S,7aR)-2-(azetidin-1-yl)-5-[(cyclopentylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol is sourced from PubChem (CID 69280845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).