(3R,4aR,8aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide

C17H26N2O3S — CID 97388376

IUPAC(3R,4aR,8aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CO[C@H]2CCN(Cc3cccs3)C[C@H]2C1
InChIInChI=1S/C17H26N2O3S/c1-21-7-5-18-17(20)14-9-13-10-19(6-4-16(13)22-12-14)11-15-3-2-8-23-15/h2-3,8,13-14,16H,4-7,9-12H2,1H3,(H,18,20)/t13-,14-,16+/m1/s1
InChIKeyYFXJNYQABPABMF-FMKPAKJESA-N
MW338.47 g/mol
LogP1.74
Rot. Bonds6

About (3R,4aR,8aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide

(3R,4aR,8aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (PubChem CID 97388376) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is (3R,4aR,8aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R,4aR,8aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
PubChem CID97388376
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name(3R,4aR,8aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CO[C@H]2CCN(Cc3cccs3)C[C@H]2C1
InChIInChI=1S/C17H26N2O3S/c1-21-7-5-18-17(20)14-9-13-10-19(6-4-16(13)22-12-14)11-15-3-2-8-23-15/h2-3,8,13-14,16H,4-7,9-12H2,1H3,(H,18,20)/t13-,14-,16+/m1/s1
InChIKeyYFXJNYQABPABMF-FMKPAKJESA-N
XLogP1.74
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The IUPAC name of (3R,4aR,8aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (CID 97388376) is (3R,4aR,8aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R,4aR,8aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The canonical SMILES for (3R,4aR,8aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is COCCNC(=O)[C@H]1CO[C@H]2CCN(Cc3cccs3)C[C@H]2C1.
What is the InChIKey of (3R,4aR,8aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The InChIKey is YFXJNYQABPABMF-FMKPAKJESA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-21-7-5-18-17(20)14-9-13-10-19(6-4-16(13)22-12-14)11-15-3-2-8-23-15/h2-3,8,13-14,16H,4-7,9-12H2,1H3,(H,18,20)/t13-,14-,16+/m1/s1.
What are the key properties of (3R,4aR,8aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
(3R,4aR,8aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide has a molecular weight of 338.47 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 97388376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).