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

C22H41FN2O4S — CID 69280803

IUPAC(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1-butoxy-2-fluoroethyl)-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine
SMILESCCCCOC(CF)C1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C22H41FN2O4S/c1-6-9-12-26-16(15-23)18-20(28-14-11-8-3)19(27-13-10-7-2)17-21(29-18)30-22(24-17)25(4)5/h16-21H,6-15H2,1-5H3/t16?,17-,18?,19-,20-,21-/m1/s1
InChIKeyJEMORSUKFKSYPG-TUBNXQBYSA-N
MW448.65 g/mol
LogP4.27
Rot. Bonds14

About (3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1-butoxy-2-fluoroethyl)-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine

(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1-butoxy-2-fluoroethyl)-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine (PubChem CID 69280803) has the molecular formula C22H41FN2O4S and a molecular weight of 448.65 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1-butoxy-2-fluoroethyl)-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)-6,7-dibutoxy-5-(1-butoxy-2-fluoroethyl)-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine
PubChem CID69280803
Molecular FormulaC22H41FN2O4S
Molecular Weight448.65 g/mol
Exact Mass448.28
IUPAC Name(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1-butoxy-2-fluoroethyl)-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine
SMILESCCCCOC(CF)C1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C22H41FN2O4S/c1-6-9-12-26-16(15-23)18-20(28-14-11-8-3)19(27-13-10-7-2)17-21(29-18)30-22(24-17)25(4)5/h16-21H,6-15H2,1-5H3/t16?,17-,18?,19-,20-,21-/m1/s1
InChIKeyJEMORSUKFKSYPG-TUBNXQBYSA-N
XLogP4.27
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1-butoxy-2-fluoroethyl)-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)-6,7-dibutoxy-5-(1-butoxy-2-fluoroethyl)-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)-6,7-dibutoxy-5-(1-butoxy-2-fluoroethyl)-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine (CID 69280803) is (3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1-butoxy-2-fluoroethyl)-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)-6,7-dibutoxy-5-(1-butoxy-2-fluoroethyl)-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)-6,7-dibutoxy-5-(1-butoxy-2-fluoroethyl)-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine is CCCCOC(CF)C1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1-butoxy-2-fluoroethyl)-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine?
The InChIKey is JEMORSUKFKSYPG-TUBNXQBYSA-N. The full InChI is InChI=1S/C22H41FN2O4S/c1-6-9-12-26-16(15-23)18-20(28-14-11-8-3)19(27-13-10-7-2)17-21(29-18)30-22(24-17)25(4)5/h16-21H,6-15H2,1-5H3/t16?,17-,18?,19-,20-,21-/m1/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1-butoxy-2-fluoroethyl)-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine?
(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1-butoxy-2-fluoroethyl)-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine has a molecular weight of 448.65 g/mol, XLogP of 4.27, 14 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)-6,7-dibutoxy-5-(1-butoxy-2-fluoroethyl)-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine is sourced from PubChem (CID 69280803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).