(3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C14H22N2O2S — CID 97366136

IUPAC(3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCCO[C@@H]1CN(Cc2scnc2C)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C14H22N2O2S/c1-3-17-12-7-16(8-13-10(2)15-9-19-13)11-5-4-6-18-14(11)12/h9,11-12,14H,3-8H2,1-2H3/t11-,12-,14+/m1/s1
InChIKeyMATZKZKNIXWPCL-BZPMIXESSA-N
MW282.41 g/mol
LogP2.22
Rot. Bonds4

About (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97366136) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97366136
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name(3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCCO[C@@H]1CN(Cc2scnc2C)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C14H22N2O2S/c1-3-17-12-7-16(8-13-10(2)15-9-19-13)11-5-4-6-18-14(11)12/h9,11-12,14H,3-8H2,1-2H3/t11-,12-,14+/m1/s1
InChIKeyMATZKZKNIXWPCL-BZPMIXESSA-N
XLogP2.22
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Related Compounds

(3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97364823
(3R,3aS,7aR)-3-(cyclopropylmethoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366181
2-[[(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
CID 97388288
(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
CID 97419454
(3S,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
CID 97419682
(3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 98811358
(3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127022837
(3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127022391
(3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127022665
2-[[(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022754
(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155828382
(3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155848314

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97366136) is (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is CCO[C@@H]1CN(Cc2scnc2C)[C@@H]2CCCO[C@@H]21.
What is the InChIKey of (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is MATZKZKNIXWPCL-BZPMIXESSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-3-17-12-7-16(8-13-10(2)15-9-19-13)11-5-4-6-18-14(11)12/h9,11-12,14H,3-8H2,1-2H3/t11-,12-,14+/m1/s1.
What are the key properties of (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 282.41 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97366136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).