(3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide

C17H26N2O3S — CID 97387318

IUPAC(3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
SMILESCOCCNC(=O)[C@@H]1CN(Cc2sccc2C)C[C@H]2OCC[C@H]21
InChIInChI=1S/C17H26N2O3S/c1-12-4-8-23-16(12)11-19-9-14(17(20)18-5-7-21-2)13-3-6-22-15(13)10-19/h4,8,13-15H,3,5-7,9-11H2,1-2H3,(H,18,20)/t13-,14+,15+/m0/s1
InChIKeyIHEGHEWQIWKKOD-RRFJBIMHSA-N
MW338.47 g/mol
LogP1.66
Rot. Bonds6

About (3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide

(3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide (PubChem CID 97387318) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is (3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name(3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
PubChem CID97387318
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name(3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
SMILESCOCCNC(=O)[C@@H]1CN(Cc2sccc2C)C[C@H]2OCC[C@H]21
InChIInChI=1S/C17H26N2O3S/c1-12-4-8-23-16(12)11-19-9-14(17(20)18-5-7-21-2)13-3-6-22-15(13)10-19/h4,8,13-15H,3,5-7,9-11H2,1-2H3,(H,18,20)/t13-,14+,15+/m0/s1
InChIKeyIHEGHEWQIWKKOD-RRFJBIMHSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide?
The IUPAC name of (3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide (CID 97387318) is (3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide.
What is the SMILES notation for (3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide?
The canonical SMILES for (3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide is COCCNC(=O)[C@@H]1CN(Cc2sccc2C)C[C@H]2OCC[C@H]21.
What is the InChIKey of (3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide?
The InChIKey is IHEGHEWQIWKKOD-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-12-4-8-23-16(12)11-19-9-14(17(20)18-5-7-21-2)13-3-6-22-15(13)10-19/h4,8,13-15H,3,5-7,9-11H2,1-2H3,(H,18,20)/t13-,14+,15+/m0/s1.
What are the key properties of (3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide?
(3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide has a molecular weight of 338.47 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide is sourced from PubChem (CID 97387318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).