5-[(cyclopentylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C13H23N3O3S — CID 137091810

IUPAC5-[(cyclopentylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC/N=C1/NC2C(OC(CNC3CCCC3)C(O)C2O)S1
InChIInChI=1S/C13H23N3O3S/c1-14-13-16-9-11(18)10(17)8(19-12(9)20-13)6-15-7-4-2-3-5-7/h7-12,15,17-18H,2-6H2,1H3,(H,14,16)
InChIKeyWELRTUZMUOJQLV-UHFFFAOYSA-N
MW301.41 g/mol
LogP-0.34
Rot. Bonds3

About 5-[(cyclopentylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

5-[(cyclopentylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137091810) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 5-[(cyclopentylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name5-[(cyclopentylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137091810
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name5-[(cyclopentylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC/N=C1/NC2C(OC(CNC3CCCC3)C(O)C2O)S1
InChIInChI=1S/C13H23N3O3S/c1-14-13-16-9-11(18)10(17)8(19-12(9)20-13)6-15-7-4-2-3-5-7/h7-12,15,17-18H,2-6H2,1H3,(H,14,16)
InChIKeyWELRTUZMUOJQLV-UHFFFAOYSA-N
XLogP-0.34
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(cyclopentylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of 5-[(cyclopentylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 137091810) is 5-[(cyclopentylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for 5-[(cyclopentylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for 5-[(cyclopentylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is C/N=C1/NC2C(OC(CNC3CCCC3)C(O)C2O)S1.
What is the InChIKey of 5-[(cyclopentylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is WELRTUZMUOJQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-14-13-16-9-11(18)10(17)8(19-12(9)20-13)6-15-7-4-2-3-5-7/h7-12,15,17-18H,2-6H2,1H3,(H,14,16).
What are the key properties of 5-[(cyclopentylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
5-[(cyclopentylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 301.41 g/mol, XLogP of -0.34, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(cyclopentylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137091810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).