2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide

C17H27N3O3S — CID 97475380

IUPAC2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1OC[C@H]2CN(Cc3nc(C)cs3)CC[C@H]21
InChIInChI=1S/C17H27N3O3S/c1-12-11-24-17(19-12)9-20-5-3-14-13(8-20)10-23-15(14)7-16(21)18-4-6-22-2/h11,13-15H,3-10H2,1-2H3,(H,18,21)/t13-,14-,15+/m1/s1
InChIKeyNLPCBAFMGGGPRR-KFWWJZLASA-N
MW353.49 g/mol
LogP1.44
Rot. Bonds7

About 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide

2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 97475380) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID97475380
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1OC[C@H]2CN(Cc3nc(C)cs3)CC[C@H]21
InChIInChI=1S/C17H27N3O3S/c1-12-11-24-17(19-12)9-20-5-3-14-13(8-20)10-23-15(14)7-16(21)18-4-6-22-2/h11,13-15H,3-10H2,1-2H3,(H,18,21)/t13-,14-,15+/m1/s1
InChIKeyNLPCBAFMGGGPRR-KFWWJZLASA-N
XLogP1.44
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.44
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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Related Compounds

2-[(1S,3aR,7aR)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide
CID 97474335
2-[(1R,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155843433
2-[(1S,3aR,7aR)-5-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 97476467
N-(2-methoxyethyl)-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxamide
CID 42851064
N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide
CID 131697543
formic acid;N-methyl-2-[1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]acetamide
CID 154912238
2-[(1S,3aR,7aR)-5-[(5-methyl-1H-pyrazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-propan-2-ylacetamide
CID 131685568
2-[(1S,3aR,7aR)-5-[(3-methylimidazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide
CID 131685680
2-[(1S,3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-propan-2-ylacetamide
CID 131685766
2-[(1R,3aR,7aR)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-pyridin-3-ylacetamide
CID 97474656
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-methyl-1,3-thiazole
CID 115314298
2-[(1R,3aR,7aR)-5-[(2-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 155825750

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide (CID 97475380) is 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1OC[C@H]2CN(Cc3nc(C)cs3)CC[C@H]21.
What is the InChIKey of 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is NLPCBAFMGGGPRR-KFWWJZLASA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-12-11-24-17(19-12)9-20-5-3-14-13(8-20)10-23-15(14)7-16(21)18-4-6-22-2/h11,13-15H,3-10H2,1-2H3,(H,18,21)/t13-,14-,15+/m1/s1.
What are the key properties of 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide?
2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 353.49 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 97475380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).