(3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-N-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine

C26H33FN2O5S — CID 69085539

IUPAC(3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-N-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine
SMILESCNC1=N[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccc(OC)cc3)[C@@H](C(C)(C)F)O[C@@H]2S1
InChIInChI=1S/C26H33FN2O5S/c1-26(2,27)23-22(33-15-17-8-12-19(31-5)13-9-17)21(20-24(34-23)35-25(28-3)29-20)32-14-16-6-10-18(30-4)11-7-16/h6-13,20-24H,14-15H2,1-5H3,(H,28,29)/t20-,21-,22+,23+,24-/m1/s1
InChIKeyWDFGOCYJSJQRCG-URYYLNOGSA-N
MW504.62 g/mol
LogP4.34
Rot. Bonds9

About (3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-N-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine

(3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-N-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine (PubChem CID 69085539) has the molecular formula C26H33FN2O5S and a molecular weight of 504.62 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-N-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine.

Molecular Properties

Compound Name(3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-N-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine
PubChem CID69085539
Molecular FormulaC26H33FN2O5S
Molecular Weight504.62 g/mol
Exact Mass504.21
IUPAC Name(3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-N-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine
SMILESCNC1=N[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccc(OC)cc3)[C@@H](C(C)(C)F)O[C@@H]2S1
InChIInChI=1S/C26H33FN2O5S/c1-26(2,27)23-22(33-15-17-8-12-19(31-5)13-9-17)21(20-24(34-23)35-25(28-3)29-20)32-14-16-6-10-18(30-4)11-7-16/h6-13,20-24H,14-15H2,1-5H3,(H,28,29)/t20-,21-,22+,23+,24-/m1/s1
InChIKeyWDFGOCYJSJQRCG-URYYLNOGSA-N
XLogP4.34
TPSA70.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-N-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-N-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine?
The IUPAC name of (3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-N-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine (CID 69085539) is (3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-N-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine.
What is the SMILES notation for (3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-N-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine?
The canonical SMILES for (3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-N-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine is CNC1=N[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccc(OC)cc3)[C@@H](C(C)(C)F)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-N-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine?
The InChIKey is WDFGOCYJSJQRCG-URYYLNOGSA-N. The full InChI is InChI=1S/C26H33FN2O5S/c1-26(2,27)23-22(33-15-17-8-12-19(31-5)13-9-17)21(20-24(34-23)35-25(28-3)29-20)32-14-16-6-10-18(30-4)11-7-16/h6-13,20-24H,14-15H2,1-5H3,(H,28,29)/t20-,21-,22+,23+,24-/m1/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-N-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine?
(3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-N-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine has a molecular weight of 504.62 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-N-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine is sourced from PubChem (CID 69085539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).