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

C26H32F2N2O5S — CID 69280756

IUPAC(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine
SMILESCOc1ccc(CO[C@@H]2[C@H]3N=C(N(C)C)S[C@H]3O[C@H](C(C)(F)F)[C@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H32F2N2O5S/c1-26(27,28)23-22(34-15-17-8-12-19(32-5)13-9-17)21(20-24(35-23)36-25(29-20)30(2)3)33-14-16-6-10-18(31-4)11-7-16/h6-13,20-24H,14-15H2,1-5H3/t20-,21-,22+,23+,24-/m1/s1
InChIKeyALBCFKSIVMZQNJ-URYYLNOGSA-N
MW522.61 g/mol
LogP4.59
Rot. Bonds9

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

(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine (PubChem CID 69280756) has the molecular formula C26H32F2N2O5S and a molecular weight of 522.61 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-N,N-dimethyl-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-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine
PubChem CID69280756
Molecular FormulaC26H32F2N2O5S
Molecular Weight522.61 g/mol
Exact Mass522.20
IUPAC Name(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine
SMILESCOc1ccc(CO[C@@H]2[C@H]3N=C(N(C)C)S[C@H]3O[C@H](C(C)(F)F)[C@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H32F2N2O5S/c1-26(27,28)23-22(34-15-17-8-12-19(32-5)13-9-17)21(20-24(35-23)36-25(29-20)30(2)3)33-14-16-6-10-18(31-4)11-7-16/h6-13,20-24H,14-15H2,1-5H3/t20-,21-,22+,23+,24-/m1/s1
InChIKeyALBCFKSIVMZQNJ-URYYLNOGSA-N
XLogP4.59
TPSA61.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-N,N-dimethyl-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-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-N,N-dimethyl-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-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine (CID 69280756) is (3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-N,N-dimethyl-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-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-N,N-dimethyl-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-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine is COc1ccc(CO[C@@H]2[C@H]3N=C(N(C)C)S[C@H]3O[C@H](C(C)(F)F)[C@H]2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine?
The InChIKey is ALBCFKSIVMZQNJ-URYYLNOGSA-N. The full InChI is InChI=1S/C26H32F2N2O5S/c1-26(27,28)23-22(34-15-17-8-12-19(32-5)13-9-17)21(20-24(35-23)36-25(29-20)30(2)3)33-14-16-6-10-18(31-4)11-7-16/h6-13,20-24H,14-15H2,1-5H3/t20-,21-,22+,23+,24-/m1/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine?
(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine has a molecular weight of 522.61 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine is sourced from PubChem (CID 69280756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).