(3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid)

C17H23F6N3O5S — CID 155826447

IUPAC(3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)[C@H]1COC[C@@H]2CN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3OS.2C2HF3O2/c1-15(2)12-9-17-8-10-5-16(6-11(10)12)7-13-14-3-4-18-13;2*3-2(4,5)1(6)7/h3-4,10-12H,5-9H2,1-2H3;2*(H,6,7)/t10-,11-,12-;;/m0../s1
InChIKeyMJEJOSZXPUTFHL-MGKSKXMVSA-N
MW495.44 g/mol
LogP2.42
Rot. Bonds3

About (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid)

(3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826447) has the molecular formula C17H23F6N3O5S and a molecular weight of 495.44 g/mol. Its IUPAC name is (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826447
Molecular FormulaC17H23F6N3O5S
Molecular Weight495.44 g/mol
Exact Mass495.13
IUPAC Name(3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)[C@H]1COC[C@@H]2CN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3OS.2C2HF3O2/c1-15(2)12-9-17-8-10-5-16(6-11(10)12)7-13-14-3-4-18-13;2*3-2(4,5)1(6)7/h3-4,10-12H,5-9H2,1-2H3;2*(H,6,7)/t10-,11-,12-;;/m0../s1
InChIKeyMJEJOSZXPUTFHL-MGKSKXMVSA-N
XLogP2.42
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid) (CID 155826447) is (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid) is CN(C)[C@H]1COC[C@@H]2CN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MJEJOSZXPUTFHL-MGKSKXMVSA-N. The full InChI is InChI=1S/C13H21N3OS.2C2HF3O2/c1-15(2)12-9-17-8-10-5-16(6-11(10)12)7-13-14-3-4-18-13;2*3-2(4,5)1(6)7/h3-4,10-12H,5-9H2,1-2H3;2*(H,6,7)/t10-,11-,12-;;/m0../s1.
What are the key properties of (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid)?
(3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 495.44 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).