2-[(3aR,7R,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide

C16H25N3O3S — CID 134690179

IUPAC2-[(3aR,7R,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@H]1COC[C@H]2CN(Cc3nccs3)C[C@@H]12
InChIInChI=1S/C16H25N3O3S/c1-21-4-2-17-15(20)6-12-10-22-11-13-7-19(8-14(12)13)9-16-18-3-5-23-16/h3,5,12-14H,2,4,6-11H2,1H3,(H,17,20)/t12-,13+,14-/m0/s1
InChIKeyOAYLXLNHVBXAKH-MJBXVCDLSA-N
MW339.46 g/mol
LogP0.99
Rot. Bonds7

About 2-[(3aR,7R,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide

2-[(3aR,7R,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 134690179) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[(3aR,7R,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,7R,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
PubChem CID134690179
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name2-[(3aR,7R,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@H]1COC[C@H]2CN(Cc3nccs3)C[C@@H]12
InChIInChI=1S/C16H25N3O3S/c1-21-4-2-17-15(20)6-12-10-22-11-13-7-19(8-14(12)13)9-16-18-3-5-23-16/h3,5,12-14H,2,4,6-11H2,1H3,(H,17,20)/t12-,13+,14-/m0/s1
InChIKeyOAYLXLNHVBXAKH-MJBXVCDLSA-N
XLogP0.99
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[(3aR,7R,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(3aR,7R,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide (CID 134690179) is 2-[(3aR,7R,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(3aR,7R,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(3aR,7R,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@H]1COC[C@H]2CN(Cc3nccs3)C[C@@H]12.
What is the InChIKey of 2-[(3aR,7R,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is OAYLXLNHVBXAKH-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-21-4-2-17-15(20)6-12-10-22-11-13-7-19(8-14(12)13)9-16-18-3-5-23-16/h3,5,12-14H,2,4,6-11H2,1H3,(H,17,20)/t12-,13+,14-/m0/s1.
What are the key properties of 2-[(3aR,7R,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide?
2-[(3aR,7R,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 339.46 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7R,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 134690179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).