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

C17H21N3OS2 — CID 78082657

IUPAC(5-methylthiophen-3-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCc1cc(C(=O)N2CC3CCC2CN(Cc2cscn2)C3)cs1
InChIInChI=1S/C17H21N3OS2/c1-12-4-14(9-23-12)17(21)20-6-13-2-3-16(20)8-19(5-13)7-15-10-22-11-18-15/h4,9-11,13,16H,2-3,5-8H2,1H3
InChIKeyQPXSACIPJPTWJF-UHFFFAOYSA-N
MW347.51 g/mol
LogP3.25
Rot. Bonds3

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

(5-methylthiophen-3-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 78082657) has the molecular formula C17H21N3OS2 and a molecular weight of 347.51 g/mol. Its IUPAC name is (5-methylthiophen-3-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(5-methylthiophen-3-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID78082657
Molecular FormulaC17H21N3OS2
Molecular Weight347.51 g/mol
Exact Mass347.11
IUPAC Name(5-methylthiophen-3-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCc1cc(C(=O)N2CC3CCC2CN(Cc2cscn2)C3)cs1
InChIInChI=1S/C17H21N3OS2/c1-12-4-14(9-23-12)17(21)20-6-13-2-3-16(20)8-19(5-13)7-15-10-22-11-18-15/h4,9-11,13,16H,2-3,5-8H2,1H3
InChIKeyQPXSACIPJPTWJF-UHFFFAOYSA-N
XLogP3.25
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methylthiophen-3-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (5-methylthiophen-3-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 78082657) is (5-methylthiophen-3-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (5-methylthiophen-3-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (5-methylthiophen-3-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is Cc1cc(C(=O)N2CC3CCC2CN(Cc2cscn2)C3)cs1.
What is the InChIKey of (5-methylthiophen-3-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is QPXSACIPJPTWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS2/c1-12-4-14(9-23-12)17(21)20-6-13-2-3-16(20)8-19(5-13)7-15-10-22-11-18-15/h4,9-11,13,16H,2-3,5-8H2,1H3.
What are the key properties of (5-methylthiophen-3-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(5-methylthiophen-3-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 347.51 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylthiophen-3-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 78082657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).