(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C18H28N2O3S — CID 97379163

IUPAC(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1csc(CN2CC[C@H]3O[C@@H](COCC4CCOCC4)CC[C@H]32)n1
InChIInChI=1S/C18H28N2O3S/c1-2-16-17(3-7-20(16)11-18-19-6-10-24-18)23-15(1)13-22-12-14-4-8-21-9-5-14/h6,10,14-17H,1-5,7-9,11-13H2/t15-,16-,17-/m1/s1
InChIKeyHVVVOTRRNGYQMW-BRWVUGGUSA-N
MW352.50 g/mol
LogP2.71
Rot. Bonds6

About (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97379163) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97379163
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1csc(CN2CC[C@H]3O[C@@H](COCC4CCOCC4)CC[C@H]32)n1
InChIInChI=1S/C18H28N2O3S/c1-2-16-17(3-7-20(16)11-18-19-6-10-24-18)23-15(1)13-22-12-14-4-8-21-9-5-14/h6,10,14-17H,1-5,7-9,11-13H2/t15-,16-,17-/m1/s1
InChIKeyHVVVOTRRNGYQMW-BRWVUGGUSA-N
XLogP2.71
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Related Compounds

(4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380602
(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97459566
(3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155834956
(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155835450
(3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155869185
(4aR,8S,8aR)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 133144260
(4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97364500
(3S,3aR,7aR)-3-(morpholin-4-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97378990
(3R,3aS,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97379059
(3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97379063
2-[[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide
CID 97379138
(3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97379150

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97379163) is (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is c1csc(CN2CC[C@H]3O[C@@H](COCC4CCOCC4)CC[C@H]32)n1.
What is the InChIKey of (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is HVVVOTRRNGYQMW-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-2-16-17(3-7-20(16)11-18-19-6-10-24-18)23-15(1)13-22-12-14-4-8-21-9-5-14/h6,10,14-17H,1-5,7-9,11-13H2/t15-,16-,17-/m1/s1.
What are the key properties of (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 352.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97379163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).