1-[(2R,3aS,7aS)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one

C15H22N2O2S — CID 97369469

IUPAC1-[(2R,3aS,7aS)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC[C@H]2C[C@H](c3nccs3)O[C@@H]2C1
InChIInChI=1S/C15H22N2O2S/c1-10(2)7-14(18)17-5-3-11-8-12(19-13(11)9-17)15-16-4-6-20-15/h4,6,10-13H,3,5,7-9H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyWZGVMQDAQZAFIU-YNEHKIRRSA-N
MW294.42 g/mol
LogP2.87
Rot. Bonds3

About 1-[(2R,3aS,7aS)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one

1-[(2R,3aS,7aS)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one (PubChem CID 97369469) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[(2R,3aS,7aS)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2R,3aS,7aS)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one
PubChem CID97369469
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-[(2R,3aS,7aS)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC[C@H]2C[C@H](c3nccs3)O[C@@H]2C1
InChIInChI=1S/C15H22N2O2S/c1-10(2)7-14(18)17-5-3-11-8-12(19-13(11)9-17)15-16-4-6-20-15/h4,6,10-13H,3,5,7-9H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyWZGVMQDAQZAFIU-YNEHKIRRSA-N
XLogP2.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,3aS,7aS)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,7aS)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(2R,3aS,7aS)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one (CID 97369469) is 1-[(2R,3aS,7aS)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(2R,3aS,7aS)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(2R,3aS,7aS)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CC[C@H]2C[C@H](c3nccs3)O[C@@H]2C1.
What is the InChIKey of 1-[(2R,3aS,7aS)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one?
The InChIKey is WZGVMQDAQZAFIU-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-10(2)7-14(18)17-5-3-11-8-12(19-13(11)9-17)15-16-4-6-20-15/h4,6,10-13H,3,5,7-9H2,1-2H3/t11-,12+,13+/m0/s1.
What are the key properties of 1-[(2R,3aS,7aS)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one?
1-[(2R,3aS,7aS)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one has a molecular weight of 294.42 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,7aS)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one is sourced from PubChem (CID 97369469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).