(3aR,5S,6S,7R,7aR)-5-[(1S)-1-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 69084882

IUPAC(3aR,5S,6S,7R,7aR)-5-[(1S)-1-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](OCc3ccc(OC)cc3)[C@H]3N=C(N(C)C)S[C@H]3O[C@@H]2[C@H](C)F)cc1
InChIInChI=1S/C26H33FN2O5S/c1-16(27)22-24(33-15-18-8-12-20(31-5)13-9-18)23(21-25(34-22)35-26(28-21)29(2)3)32-14-17-6-10-19(30-4)11-7-17/h6-13,16,21-25H,14-15H2,1-5H3/t16-,21+,22+,23+,24+,25+/m0/s1
InChIKeyNDBBRJUQAOMUAQ-JDOPJYRVSA-N
MW504.62 g/mol
LogP4.29
Rot. Bonds9

About (3aR,5S,6S,7R,7aR)-5-[(1S)-1-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-[(1S)-1-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 69084882) has the molecular formula C26H33FN2O5S and a molecular weight of 504.62 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-5-[(1S)-1-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-[(1S)-1-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 CID69084882
Molecular FormulaC26H33FN2O5S
Molecular Weight504.62 g/mol
Exact Mass504.21
IUPAC Name(3aR,5S,6S,7R,7aR)-5-[(1S)-1-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](OCc3ccc(OC)cc3)[C@H]3N=C(N(C)C)S[C@H]3O[C@@H]2[C@H](C)F)cc1
InChIInChI=1S/C26H33FN2O5S/c1-16(27)22-24(33-15-18-8-12-20(31-5)13-9-18)23(21-25(34-22)35-26(28-21)29(2)3)32-14-17-6-10-19(30-4)11-7-17/h6-13,16,21-25H,14-15H2,1-5H3/t16-,21+,22+,23+,24+,25+/m0/s1
InChIKeyNDBBRJUQAOMUAQ-JDOPJYRVSA-N
XLogP4.29
TPSA61.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
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-[(1S)-1-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7R,7aR)-5-[(1S)-1-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-[(1S)-1-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 69084882) is (3aR,5S,6S,7R,7aR)-5-[(1S)-1-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-[(1S)-1-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-[(1S)-1-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](OCc3ccc(OC)cc3)[C@H]3N=C(N(C)C)S[C@H]3O[C@@H]2[C@H](C)F)cc1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-5-[(1S)-1-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 NDBBRJUQAOMUAQ-JDOPJYRVSA-N. The full InChI is InChI=1S/C26H33FN2O5S/c1-16(27)22-24(33-15-18-8-12-20(31-5)13-9-18)23(21-25(34-22)35-26(28-21)29(2)3)32-14-17-6-10-19(30-4)11-7-17/h6-13,16,21-25H,14-15H2,1-5H3/t16-,21+,22+,23+,24+,25+/m0/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-5-[(1S)-1-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-[(1S)-1-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, 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-[(1S)-1-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 69084882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).