[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone

C16H18N4OS — CID 72696905

IUPAC[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccncc2)n1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C16H18N4OS/c21-16(20-8-11-5-12(9-20)7-18-6-11)14-10-22-15(19-14)13-1-3-17-4-2-13/h1-4,10-12,18H,5-9H2/t11-,12+
InChIKeyDMRLWLJYFOZVKC-TXEJJXNPSA-N
MW314.41 g/mol
LogP1.89
Rot. Bonds2

About [(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone

[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone (PubChem CID 72696905) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is [(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone
PubChem CID72696905
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccncc2)n1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C16H18N4OS/c21-16(20-8-11-5-12(9-20)7-18-6-11)14-10-22-15(19-14)13-1-3-17-4-2-13/h1-4,10-12,18H,5-9H2/t11-,12+
InChIKeyDMRLWLJYFOZVKC-TXEJJXNPSA-N
XLogP1.89
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone (CID 72696905) is [(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone is O=C(c1csc(-c2ccncc2)n1)N1C[C@@H]2CNC[C@@H](C2)C1.
What is the InChIKey of [(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is DMRLWLJYFOZVKC-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H18N4OS/c21-16(20-8-11-5-12(9-20)7-18-6-11)14-10-22-15(19-14)13-1-3-17-4-2-13/h1-4,10-12,18H,5-9H2/t11-,12+.
What are the key properties of [(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone?
[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 314.41 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 72696905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).