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

C18H31F3N2O3S — CID 69280821

IUPAC(3aR,5R,6R,7R,7aR)-6,7-dibutoxy-N,N-dimethyl-5-(2,2,2-trifluoroethyl)-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](CC(F)(F)F)[C@H]1OCCCC
InChIInChI=1S/C18H31F3N2O3S/c1-5-7-9-24-14-12(11-18(19,20)21)26-16-13(15(14)25-10-8-6-2)22-17(27-16)23(3)4/h12-16H,5-11H2,1-4H3/t12-,13-,14-,15-,16-/m1/s1
InChIKeyAHPAJTYALXMHRV-OXGONZEZSA-N
MW412.52 g/mol
LogP4.07
Rot. Bonds9

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

(3aR,5R,6R,7R,7aR)-6,7-dibutoxy-N,N-dimethyl-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine (PubChem CID 69280821) has the molecular formula C18H31F3N2O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is (3aR,5R,6R,7R,7aR)-6,7-dibutoxy-N,N-dimethyl-5-(2,2,2-trifluoroethyl)-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-N,N-dimethyl-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine
PubChem CID69280821
Molecular FormulaC18H31F3N2O3S
Molecular Weight412.52 g/mol
Exact Mass412.20
IUPAC Name(3aR,5R,6R,7R,7aR)-6,7-dibutoxy-N,N-dimethyl-5-(2,2,2-trifluoroethyl)-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](CC(F)(F)F)[C@H]1OCCCC
InChIInChI=1S/C18H31F3N2O3S/c1-5-7-9-24-14-12(11-18(19,20)21)26-16-13(15(14)25-10-8-6-2)22-17(27-16)23(3)4/h12-16H,5-11H2,1-4H3/t12-,13-,14-,15-,16-/m1/s1
InChIKeyAHPAJTYALXMHRV-OXGONZEZSA-N
XLogP4.07
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.07
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-N,N-dimethyl-5-(2,2,2-trifluoroethyl)-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

Related Compounds

(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-(fluoromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 57520943
(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 57521039
(3aR,5S,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69081720
(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-((R)-2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazole-6,7-diol
CID 69083530
(3aR,5R,6R,7R,7aR)-2-(dimethylamino)-7-fluoro-5-[(1S)-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol
CID 71152482
(3aR,5S,6R,7R,7aR)-2-(dimethylamino)-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol
CID 71152546
US9611275, Example 15
CID 72196485
US9611275, Example 29
CID 72196665
US9611275, Example 30
CID 72198696
US9611275, Example 31
CID 72198698
US9611275, Example 33
CID 72198895
US9611275, Example 25
CID 72198897

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7R,7aR)-6,7-dibutoxy-N,N-dimethyl-5-(2,2,2-trifluoroethyl)-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-N,N-dimethyl-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine (CID 69280821) is (3aR,5R,6R,7R,7aR)-6,7-dibutoxy-N,N-dimethyl-5-(2,2,2-trifluoroethyl)-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-N,N-dimethyl-5-(2,2,2-trifluoroethyl)-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-N,N-dimethyl-5-(2,2,2-trifluoroethyl)-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](CC(F)(F)F)[C@H]1OCCCC.
What is the InChIKey of (3aR,5R,6R,7R,7aR)-6,7-dibutoxy-N,N-dimethyl-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine?
The InChIKey is AHPAJTYALXMHRV-OXGONZEZSA-N. The full InChI is InChI=1S/C18H31F3N2O3S/c1-5-7-9-24-14-12(11-18(19,20)21)26-16-13(15(14)25-10-8-6-2)22-17(27-16)23(3)4/h12-16H,5-11H2,1-4H3/t12-,13-,14-,15-,16-/m1/s1.
What are the key properties of (3aR,5R,6R,7R,7aR)-6,7-dibutoxy-N,N-dimethyl-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine?
(3aR,5R,6R,7R,7aR)-6,7-dibutoxy-N,N-dimethyl-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine has a molecular weight of 412.52 g/mol, XLogP of 4.07, 9 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-N,N-dimethyl-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine is sourced from PubChem (CID 69280821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).