(3aS,6S,7aS)-4-(2-ethoxyethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide

C18H28N2O3S — CID 134689962

IUPAC(3aS,6S,7aS)-4-(2-ethoxyethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESCCOCCN1C[C@@H](C(=O)NCCc2cccs2)C[C@@H]2OCC[C@@H]21
InChIInChI=1S/C18H28N2O3S/c1-2-22-10-8-20-13-14(12-17-16(20)6-9-23-17)18(21)19-7-5-15-4-3-11-24-15/h3-4,11,14,16-17H,2,5-10,12-13H2,1H3,(H,19,21)/t14-,16-,17-/m0/s1
InChIKeyIZXQIRCAGBVLNO-XIRDDKMYSA-N
MW352.50 g/mol
LogP1.92
Rot. Bonds8

About (3aS,6S,7aS)-4-(2-ethoxyethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide

(3aS,6S,7aS)-4-(2-ethoxyethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide (PubChem CID 134689962) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is (3aS,6S,7aS)-4-(2-ethoxyethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3aS,6S,7aS)-4-(2-ethoxyethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
PubChem CID134689962
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name(3aS,6S,7aS)-4-(2-ethoxyethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESCCOCCN1C[C@@H](C(=O)NCCc2cccs2)C[C@@H]2OCC[C@@H]21
InChIInChI=1S/C18H28N2O3S/c1-2-22-10-8-20-13-14(12-17-16(20)6-9-23-17)18(21)19-7-5-15-4-3-11-24-15/h3-4,11,14,16-17H,2,5-10,12-13H2,1H3,(H,19,21)/t14-,16-,17-/m0/s1
InChIKeyIZXQIRCAGBVLNO-XIRDDKMYSA-N
XLogP1.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,6S,7aS)-4-(2-ethoxyethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide with MolForge

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Related Compounds

(3aS,6S,7aS)-4-(cyclopropylmethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 133140446
(3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155829634
(3R,4aR,8aS)-6-methyl-N-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97366438
(3aR,6S,7aR)-N,N-dimethyl-4-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97388013
4-(2-thiophen-2-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784485
[(3aR,6S,7aR)-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
CID 97380371
N-[2-(2-thiophen-2-ylethylamino)ethyl]cyclopropanecarboxamide
CID 115599497
(2S,3S)-2-(1-methylpyrazol-4-yl)-N-(2-thiophen-2-ylethyl)oxolane-3-carboxamide
CID 129003529
4-(aminomethyl)-N-(2-thiophen-2-ylethyl)cyclohexane-1-carboxamide
CID 79527612
1-(2-hydroxy-2-methylpropyl)-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 110932610
(3aR,6S,7aR)-N,4-bis(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97380410
(3aR,6S,7aR)-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 155874599

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7aS)-4-(2-ethoxyethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The IUPAC name of (3aS,6S,7aS)-4-(2-ethoxyethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide (CID 134689962) is (3aS,6S,7aS)-4-(2-ethoxyethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for (3aS,6S,7aS)-4-(2-ethoxyethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for (3aS,6S,7aS)-4-(2-ethoxyethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is CCOCCN1C[C@@H](C(=O)NCCc2cccs2)C[C@@H]2OCC[C@@H]21.
What is the InChIKey of (3aS,6S,7aS)-4-(2-ethoxyethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The InChIKey is IZXQIRCAGBVLNO-XIRDDKMYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-2-22-10-8-20-13-14(12-17-16(20)6-9-23-17)18(21)19-7-5-15-4-3-11-24-15/h3-4,11,14,16-17H,2,5-10,12-13H2,1H3,(H,19,21)/t14-,16-,17-/m0/s1.
What are the key properties of (3aS,6S,7aS)-4-(2-ethoxyethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
(3aS,6S,7aS)-4-(2-ethoxyethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide has a molecular weight of 352.50 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7aS)-4-(2-ethoxyethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 134689962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).