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

C17H26N2O3S — CID 97485285

IUPAC1-[(1S,3aR,7aR)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CC[C@@H]2[C@@H](CO[C@H]2Cc2nc(C)c(C)s2)C1
InChIInChI=1S/C17H26N2O3S/c1-4-21-10-17(20)19-6-5-14-13(8-19)9-22-15(14)7-16-18-11(2)12(3)23-16/h13-15H,4-10H2,1-3H3/t13-,14-,15+/m1/s1
InChIKeyZAHAMVZZADJHBK-KFWWJZLASA-N
MW338.47 g/mol
LogP2.20
Rot. Bonds5

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

1-[(1S,3aR,7aR)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone (PubChem CID 97485285) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-[(1S,3aR,7aR)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[(1S,3aR,7aR)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone
PubChem CID97485285
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-[(1S,3aR,7aR)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CC[C@@H]2[C@@H](CO[C@H]2Cc2nc(C)c(C)s2)C1
InChIInChI=1S/C17H26N2O3S/c1-4-21-10-17(20)19-6-5-14-13(8-19)9-22-15(14)7-16-18-11(2)12(3)23-16/h13-15H,4-10H2,1-3H3/t13-,14-,15+/m1/s1
InChIKeyZAHAMVZZADJHBK-KFWWJZLASA-N
XLogP2.20
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,3aR,7aR)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aR,7aR)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone?
The IUPAC name of 1-[(1S,3aR,7aR)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone (CID 97485285) is 1-[(1S,3aR,7aR)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[(1S,3aR,7aR)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[(1S,3aR,7aR)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone is CCOCC(=O)N1CC[C@@H]2[C@@H](CO[C@H]2Cc2nc(C)c(C)s2)C1.
What is the InChIKey of 1-[(1S,3aR,7aR)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone?
The InChIKey is ZAHAMVZZADJHBK-KFWWJZLASA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-4-21-10-17(20)19-6-5-14-13(8-19)9-22-15(14)7-16-18-11(2)12(3)23-16/h13-15H,4-10H2,1-3H3/t13-,14-,15+/m1/s1.
What are the key properties of 1-[(1S,3aR,7aR)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone?
1-[(1S,3aR,7aR)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone has a molecular weight of 338.47 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aR,7aR)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone is sourced from PubChem (CID 97485285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).