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

C26H33FN2O5S — CID 69084884

IUPAC(3aR,5S,6S,7R,7aR)-5-(2-fluoroethyl)-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](CCF)[C@@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H33FN2O5S/c1-29(2)26-28-22-24(33-16-18-7-11-20(31-4)12-8-18)23(21(13-14-27)34-25(22)35-26)32-15-17-5-9-19(30-3)10-6-17/h5-12,21-25H,13-16H2,1-4H3/t21-,22+,23-,24+,25+/m0/s1
InChIKeyRLNKCFZNOCZUSP-HNRDJRCMSA-N
MW504.62 g/mol
LogP4.29
Rot. Bonds10

About (3aR,5S,6S,7R,7aR)-5-(2-fluoroethyl)-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-(2-fluoroethyl)-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 69084884) 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-fluoroethyl)-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-(2-fluoroethyl)-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 CID69084884
Molecular FormulaC26H33FN2O5S
Molecular Weight504.62 g/mol
Exact Mass504.21
IUPAC Name(3aR,5S,6S,7R,7aR)-5-(2-fluoroethyl)-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](CCF)[C@@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H33FN2O5S/c1-29(2)26-28-22-24(33-16-18-7-11-20(31-4)12-8-18)23(21(13-14-27)34-25(22)35-26)32-15-17-5-9-19(30-3)10-6-17/h5-12,21-25H,13-16H2,1-4H3/t21-,22+,23-,24+,25+/m0/s1
InChIKeyRLNKCFZNOCZUSP-HNRDJRCMSA-N
XLogP4.29
TPSA61.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3aR,5S,6S,7R,7aR)-5-(2-fluoroethyl)-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-(2-fluoroethyl)-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-(2-fluoroethyl)-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 69084884) is (3aR,5S,6S,7R,7aR)-5-(2-fluoroethyl)-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-(2-fluoroethyl)-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-(2-fluoroethyl)-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](CCF)[C@@H]2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-5-(2-fluoroethyl)-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 RLNKCFZNOCZUSP-HNRDJRCMSA-N. The full InChI is InChI=1S/C26H33FN2O5S/c1-29(2)26-28-22-24(33-16-18-7-11-20(31-4)12-8-18)23(21(13-14-27)34-25(22)35-26)32-15-17-5-9-19(30-3)10-6-17/h5-12,21-25H,13-16H2,1-4H3/t21-,22+,23-,24+,25+/m0/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-5-(2-fluoroethyl)-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-(2-fluoroethyl)-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 504.62 g/mol, XLogP of 4.29, 10 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-(2-fluoroethyl)-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 69084884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).