(3aR,5S,6S,7R,7aR)-5-[(1R)-2,2-difluoro-1-phenylmethoxyethyl]-N,N-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine

C31H34F2N2O4S — CID 69086109

IUPAC(3aR,5S,6S,7R,7aR)-5-[(1R)-2,2-difluoro-1-phenylmethoxyethyl]-N,N-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine
SMILESCN(C)C1=N[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]([C@@H](OCc3ccccc3)C(F)F)O[C@@H]2S1
InChIInChI=1S/C31H34F2N2O4S/c1-35(2)31-34-24-25(36-18-21-12-6-3-7-13-21)26(37-19-22-14-8-4-9-15-22)27(39-30(24)40-31)28(29(32)33)38-20-23-16-10-5-11-17-23/h3-17,24-30H,18-20H2,1-2H3/t24-,25-,26+,27+,28-,30-/m1/s1
InChIKeyOVZCSABOASGSEI-YLPWQRRJSA-N
MW568.69 g/mol
LogP5.77
Rot. Bonds11

About (3aR,5S,6S,7R,7aR)-5-[(1R)-2,2-difluoro-1-phenylmethoxyethyl]-N,N-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine

(3aR,5S,6S,7R,7aR)-5-[(1R)-2,2-difluoro-1-phenylmethoxyethyl]-N,N-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine (PubChem CID 69086109) has the molecular formula C31H34F2N2O4S and a molecular weight of 568.69 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-5-[(1R)-2,2-difluoro-1-phenylmethoxyethyl]-N,N-dimethyl-6,7-bis(phenylmethoxy)-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-[(1R)-2,2-difluoro-1-phenylmethoxyethyl]-N,N-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine
PubChem CID69086109
Molecular FormulaC31H34F2N2O4S
Molecular Weight568.69 g/mol
Exact Mass568.22
IUPAC Name(3aR,5S,6S,7R,7aR)-5-[(1R)-2,2-difluoro-1-phenylmethoxyethyl]-N,N-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine
SMILESCN(C)C1=N[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]([C@@H](OCc3ccccc3)C(F)F)O[C@@H]2S1
InChIInChI=1S/C31H34F2N2O4S/c1-35(2)31-34-24-25(36-18-21-12-6-3-7-13-21)26(37-19-22-14-8-4-9-15-22)27(39-30(24)40-31)28(29(32)33)38-20-23-16-10-5-11-17-23/h3-17,24-30H,18-20H2,1-2H3/t24-,25-,26+,27+,28-,30-/m1/s1
InChIKeyOVZCSABOASGSEI-YLPWQRRJSA-N
XLogP5.77
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aR,5S,6S,7R,7aR)-5-[(1R)-2,2-difluoro-1-phenylmethoxyethyl]-N,N-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine with MolForge

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Related Compounds

2-[(3aR,5R,6R,7aR)-2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol
CID 69083599
[(3aR,5S,6S,7R,7aR)-6,7-bis(phenylmethoxy)-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 90010788
tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123802975
[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 71152408
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5R,6R,7S,7aR)-5-(2-fluoroethyl)-N,N,6-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine;trichloroborane
CID 159623589
1-[(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone
CID 69082386
[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 71152220
(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 118122829
[(3aR,5S,6R,7S,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 88540903
1-[(3aR,5S,6S,7R,7aR)-2-[bromo(prop-2-enyl)amino]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone
CID 163709712
(3aR,5R,6R,7R,7aR)-6,7-dibutoxy-5-(2-fluoroethyl)-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine
CID 69280808
tert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123961783

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7R,7aR)-5-[(1R)-2,2-difluoro-1-phenylmethoxyethyl]-N,N-dimethyl-6,7-bis(phenylmethoxy)-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-[(1R)-2,2-difluoro-1-phenylmethoxyethyl]-N,N-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine (CID 69086109) is (3aR,5S,6S,7R,7aR)-5-[(1R)-2,2-difluoro-1-phenylmethoxyethyl]-N,N-dimethyl-6,7-bis(phenylmethoxy)-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-[(1R)-2,2-difluoro-1-phenylmethoxyethyl]-N,N-dimethyl-6,7-bis(phenylmethoxy)-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-[(1R)-2,2-difluoro-1-phenylmethoxyethyl]-N,N-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine is CN(C)C1=N[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]([C@@H](OCc3ccccc3)C(F)F)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-5-[(1R)-2,2-difluoro-1-phenylmethoxyethyl]-N,N-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine?
The InChIKey is OVZCSABOASGSEI-YLPWQRRJSA-N. The full InChI is InChI=1S/C31H34F2N2O4S/c1-35(2)31-34-24-25(36-18-21-12-6-3-7-13-21)26(37-19-22-14-8-4-9-15-22)27(39-30(24)40-31)28(29(32)33)38-20-23-16-10-5-11-17-23/h3-17,24-30H,18-20H2,1-2H3/t24-,25-,26+,27+,28-,30-/m1/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-5-[(1R)-2,2-difluoro-1-phenylmethoxyethyl]-N,N-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine?
(3aR,5S,6S,7R,7aR)-5-[(1R)-2,2-difluoro-1-phenylmethoxyethyl]-N,N-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine has a molecular weight of 568.69 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-5-[(1R)-2,2-difluoro-1-phenylmethoxyethyl]-N,N-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine is sourced from PubChem (CID 69086109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).