(3R,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C18H22F3N3O4S2 — CID 155835109

IUPAC(3R,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CO[C@@H]2CN(Cc3nccs3)[C@@H]3CCCO[C@@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O2S2.C2HF3O2/c1-11-18-12(10-23-11)9-21-14-7-19(8-15-17-4-6-22-15)13-3-2-5-20-16(13)14;3-2(4,5)1(6)7/h4,6,10,13-14,16H,2-3,5,7-9H2,1H3;(H,6,7)/t13-,14-,16+;/m1./s1
InChIKeyLJRIGFHMTSKVHN-ISNMTSCSSA-N
MW465.52 g/mol
LogP3.49
Rot. Bonds5

About (3R,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3R,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155835109) has the molecular formula C18H22F3N3O4S2 and a molecular weight of 465.52 g/mol. Its IUPAC name is (3R,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155835109
Molecular FormulaC18H22F3N3O4S2
Molecular Weight465.52 g/mol
Exact Mass465.10
IUPAC Name(3R,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CO[C@@H]2CN(Cc3nccs3)[C@@H]3CCCO[C@@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O2S2.C2HF3O2/c1-11-18-12(10-23-11)9-21-14-7-19(8-15-17-4-6-22-15)13-3-2-5-20-16(13)14;3-2(4,5)1(6)7/h4,6,10,13-14,16H,2-3,5,7-9H2,1H3;(H,6,7)/t13-,14-,16+;/m1./s1
InChIKeyLJRIGFHMTSKVHN-ISNMTSCSSA-N
XLogP3.49
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155835109) is (3R,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is Cc1nc(CO[C@@H]2CN(Cc3nccs3)[C@@H]3CCCO[C@@H]32)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is LJRIGFHMTSKVHN-ISNMTSCSSA-N. The full InChI is InChI=1S/C16H21N3O2S2.C2HF3O2/c1-11-18-12(10-23-11)9-21-14-7-19(8-15-17-4-6-22-15)13-3-2-5-20-16(13)14;3-2(4,5)1(6)7/h4,6,10,13-14,16H,2-3,5,7-9H2,1H3;(H,6,7)/t13-,14-,16+;/m1./s1.
What are the key properties of (3R,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3R,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 465.52 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).