(3aR,5S,7S,7aR)-5-[(cyclobutylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol

C12H21N3O2S — CID 137141078

IUPAC(3aR,5S,7S,7aR)-5-[(cyclobutylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
SMILESC/N=C1/N[C@H]2[C@H](O[C@H](CNC3CCC3)C[C@@H]2O)S1
InChIInChI=1S/C12H21N3O2S/c1-13-12-15-10-9(16)5-8(17-11(10)18-12)6-14-7-3-2-4-7/h7-11,14,16H,2-6H2,1H3,(H,13,15)/t8-,9-,10+,11+/m0/s1
InChIKeyLRQVUPIIDITROV-UKKRHICBSA-N
MW271.39 g/mol
LogP0.30
Rot. Bonds3

About (3aR,5S,7S,7aR)-5-[(cyclobutylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol

(3aR,5S,7S,7aR)-5-[(cyclobutylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol (PubChem CID 137141078) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is (3aR,5S,7S,7aR)-5-[(cyclobutylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol.

Molecular Properties

Compound Name(3aR,5S,7S,7aR)-5-[(cyclobutylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
PubChem CID137141078
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name(3aR,5S,7S,7aR)-5-[(cyclobutylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
SMILESC/N=C1/N[C@H]2[C@H](O[C@H](CNC3CCC3)C[C@@H]2O)S1
InChIInChI=1S/C12H21N3O2S/c1-13-12-15-10-9(16)5-8(17-11(10)18-12)6-14-7-3-2-4-7/h7-11,14,16H,2-6H2,1H3,(H,13,15)/t8-,9-,10+,11+/m0/s1
InChIKeyLRQVUPIIDITROV-UKKRHICBSA-N
XLogP0.30
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (3aR,5S,7S,7aR)-5-[(cyclobutylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol?
The IUPAC name of (3aR,5S,7S,7aR)-5-[(cyclobutylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol (CID 137141078) is (3aR,5S,7S,7aR)-5-[(cyclobutylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol.
What is the SMILES notation for (3aR,5S,7S,7aR)-5-[(cyclobutylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol?
The canonical SMILES for (3aR,5S,7S,7aR)-5-[(cyclobutylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol is C/N=C1/N[C@H]2[C@H](O[C@H](CNC3CCC3)C[C@@H]2O)S1.
What is the InChIKey of (3aR,5S,7S,7aR)-5-[(cyclobutylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol?
The InChIKey is LRQVUPIIDITROV-UKKRHICBSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-13-12-15-10-9(16)5-8(17-11(10)18-12)6-14-7-3-2-4-7/h7-11,14,16H,2-6H2,1H3,(H,13,15)/t8-,9-,10+,11+/m0/s1.
What are the key properties of (3aR,5S,7S,7aR)-5-[(cyclobutylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol?
(3aR,5S,7S,7aR)-5-[(cyclobutylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol has a molecular weight of 271.39 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7S,7aR)-5-[(cyclobutylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol is sourced from PubChem (CID 137141078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).