(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

C18H33FN2O3S — CID 69280808

IUPAC(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
SMILESCCCCO[C@@H]1[C@H]2N=C(N(C)C)S[C@H]2O[C@H](CCF)[C@H]1OCCCC
InChIInChI=1S/C18H33FN2O3S/c1-5-7-11-22-15-13(9-10-19)24-17-14(16(15)23-12-8-6-2)20-18(25-17)21(3)4/h13-17H,5-12H2,1-4H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyUYYGLPBAXINDQR-WRQOLXDDSA-N
MW376.54 g/mol
LogP3.47
Rot. Bonds10

About (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

(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 (PubChem CID 69280808) has the molecular formula C18H33FN2O3S and a molecular weight of 376.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69280808
Molecular FormulaC18H33FN2O3S
Molecular Weight376.54 g/mol
Exact Mass376.22
IUPAC Name(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
SMILESCCCCO[C@@H]1[C@H]2N=C(N(C)C)S[C@H]2O[C@H](CCF)[C@H]1OCCCC
InChIInChI=1S/C18H33FN2O3S/c1-5-7-11-22-15-13(9-10-19)24-17-14(16(15)23-12-8-6-2)20-18(25-17)21(3)4/h13-17H,5-12H2,1-4H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyUYYGLPBAXINDQR-WRQOLXDDSA-N
XLogP3.47
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCO[C@@H]1[C@H]2N=C(N(C)C)S[C@H]2O[C@H](CCF)[C@H]1OCCCC.
What is the InChIKey of (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?
The InChIKey is UYYGLPBAXINDQR-WRQOLXDDSA-N. The full InChI is InChI=1S/C18H33FN2O3S/c1-5-7-11-22-15-13(9-10-19)24-17-14(16(15)23-12-8-6-2)20-18(25-17)21(3)4/h13-17H,5-12H2,1-4H3/t13-,14-,15-,16-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.54 g/mol, XLogP of 3.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69280808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).