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

C27H35FN2O5S — CID 69280769

IUPAC(3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-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)(C)F)[C@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H35FN2O5S/c1-27(2,28)24-23(34-16-18-9-13-20(32-6)14-10-18)22(21-25(35-24)36-26(29-21)30(3)4)33-15-17-7-11-19(31-5)12-8-17/h7-14,21-25H,15-16H2,1-6H3/t21-,22-,23+,24+,25-/m1/s1
InChIKeyHDWYZAGKRDUSNV-WJGLBBAVSA-N
MW518.65 g/mol
LogP4.68
Rot. Bonds9

About (3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-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-fluoropropan-2-yl)-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 69280769) has the molecular formula C27H35FN2O5S and a molecular weight of 518.65 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-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-fluoropropan-2-yl)-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 CID69280769
Molecular FormulaC27H35FN2O5S
Molecular Weight518.65 g/mol
Exact Mass518.23
IUPAC Name(3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-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)(C)F)[C@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H35FN2O5S/c1-27(2,28)24-23(34-16-18-9-13-20(32-6)14-10-18)22(21-25(35-24)36-26(29-21)30(3)4)33-15-17-7-11-19(31-5)12-8-17/h7-14,21-25H,15-16H2,1-6H3/t21-,22-,23+,24+,25-/m1/s1
InChIKeyHDWYZAGKRDUSNV-WJGLBBAVSA-N
XLogP4.68
TPSA61.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-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-fluoropropan-2-yl)-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-fluoropropan-2-yl)-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 69280769) is (3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-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-fluoropropan-2-yl)-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-fluoropropan-2-yl)-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)(C)F)[C@H]2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-5-(2-fluoropropan-2-yl)-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 HDWYZAGKRDUSNV-WJGLBBAVSA-N. The full InChI is InChI=1S/C27H35FN2O5S/c1-27(2,28)24-23(34-16-18-9-13-20(32-6)14-10-18)22(21-25(35-24)36-26(29-21)30(3)4)33-15-17-7-11-19(31-5)12-8-17/h7-14,21-25H,15-16H2,1-6H3/t21-,22-,23+,24+,25-/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,N-dimethyl-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,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine has a molecular weight of 518.65 g/mol, XLogP of 4.68, 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-(2-fluoropropan-2-yl)-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 69280769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).