(5-methoxyfuran-2-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C17H21N3O3S — CID 78085998

IUPAC(5-methoxyfuran-2-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCOc1ccc(C(=O)N2CC3CCC2CN(Cc2cscn2)C3)o1
InChIInChI=1S/C17H21N3O3S/c1-22-16-5-4-15(23-16)17(21)20-7-12-2-3-14(20)9-19(6-12)8-13-10-24-11-18-13/h4-5,10-12,14H,2-3,6-9H2,1H3
InChIKeyBJPRZIOACZYGHR-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.48
Rot. Bonds4

About (5-methoxyfuran-2-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(5-methoxyfuran-2-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 78085998) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (5-methoxyfuran-2-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(5-methoxyfuran-2-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID78085998
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(5-methoxyfuran-2-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCOc1ccc(C(=O)N2CC3CCC2CN(Cc2cscn2)C3)o1
InChIInChI=1S/C17H21N3O3S/c1-22-16-5-4-15(23-16)17(21)20-7-12-2-3-14(20)9-19(6-12)8-13-10-24-11-18-13/h4-5,10-12,14H,2-3,6-9H2,1H3
InChIKeyBJPRZIOACZYGHR-UHFFFAOYSA-N
XLogP2.48
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-methoxyfuran-2-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (5-methoxyfuran-2-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 78085998) is (5-methoxyfuran-2-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (5-methoxyfuran-2-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (5-methoxyfuran-2-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is COc1ccc(C(=O)N2CC3CCC2CN(Cc2cscn2)C3)o1.
What is the InChIKey of (5-methoxyfuran-2-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is BJPRZIOACZYGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-22-16-5-4-15(23-16)17(21)20-7-12-2-3-14(20)9-19(6-12)8-13-10-24-11-18-13/h4-5,10-12,14H,2-3,6-9H2,1H3.
What are the key properties of (5-methoxyfuran-2-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(5-methoxyfuran-2-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 347.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxyfuran-2-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 78085998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).