2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine

C15H25N3O2S — CID 97380154

IUPAC2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCO[C@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C15H25N3O2S/c1-17(2)6-8-19-13-10-18(11-14-16-5-9-21-14)12-4-3-7-20-15(12)13/h5,9,12-13,15H,3-4,6-8,10-11H2,1-2H3/t12-,13+,15+/m1/s1
InChIKeyCZMFGTXRMREGJX-IPYPFGDCSA-N
MW311.45 g/mol
LogP1.45
Rot. Bonds6

About 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine

2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine (PubChem CID 97380154) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
PubChem CID97380154
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCO[C@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C15H25N3O2S/c1-17(2)6-8-19-13-10-18(11-14-16-5-9-21-14)12-4-3-7-20-15(12)13/h5,9,12-13,15H,3-4,6-8,10-11H2,1-2H3/t12-,13+,15+/m1/s1
InChIKeyCZMFGTXRMREGJX-IPYPFGDCSA-N
XLogP1.45
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine (CID 97380154) is 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine is CN(C)CCO[C@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine?
The InChIKey is CZMFGTXRMREGJX-IPYPFGDCSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-17(2)6-8-19-13-10-18(11-14-16-5-9-21-14)12-4-3-7-20-15(12)13/h5,9,12-13,15H,3-4,6-8,10-11H2,1-2H3/t12-,13+,15+/m1/s1.
What are the key properties of 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine?
2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 311.45 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 97380154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).