2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone

C16H21N7OS — CID 72877031

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
SMILESCc1nc(SCC(=O)N2C[C@H]3CC[C@@H]2CN(c2ncccn2)C3)n[nH]1
InChIInChI=1S/C16H21N7OS/c1-11-19-16(21-20-11)25-10-14(24)23-8-12-3-4-13(23)9-22(7-12)15-17-5-2-6-18-15/h2,5-6,12-13H,3-4,7-10H2,1H3,(H,19,20,21)/t12-,13+/m0/s1
InChIKeyAOWYKPBCQIPWOC-QWHCGFSZSA-N
MW359.46 g/mol
LogP1.12
Rot. Bonds4

About 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone (PubChem CID 72877031) has the molecular formula C16H21N7OS and a molecular weight of 359.46 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
PubChem CID72877031
Molecular FormulaC16H21N7OS
Molecular Weight359.46 g/mol
Exact Mass359.15
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
SMILESCc1nc(SCC(=O)N2C[C@H]3CC[C@@H]2CN(c2ncccn2)C3)n[nH]1
InChIInChI=1S/C16H21N7OS/c1-11-19-16(21-20-11)25-10-14(24)23-8-12-3-4-13(23)9-22(7-12)15-17-5-2-6-18-15/h2,5-6,12-13H,3-4,7-10H2,1H3,(H,19,20,21)/t12-,13+/m0/s1
InChIKeyAOWYKPBCQIPWOC-QWHCGFSZSA-N
XLogP1.12
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone with MolForge

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Related Compounds

3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72860805
6-methyl-5-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1H-pyrimidine-2,4-dione
CID 72878538
4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
CID 72893271
1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 133115602
2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone
CID 156604902
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 133130299
[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 72877934
1-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 155560406
1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 91795765
2,3-dihydro-1H-inden-5-yl-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)methanone
CID 156605785
1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17455132
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
CID 70787705

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone (CID 72877031) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone is Cc1nc(SCC(=O)N2C[C@H]3CC[C@@H]2CN(c2ncccn2)C3)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The InChIKey is AOWYKPBCQIPWOC-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H21N7OS/c1-11-19-16(21-20-11)25-10-14(24)23-8-12-3-4-13(23)9-22(7-12)15-17-5-2-6-18-15/h2,5-6,12-13H,3-4,7-10H2,1H3,(H,19,20,21)/t12-,13+/m0/s1.
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone has a molecular weight of 359.46 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone is sourced from PubChem (CID 72877031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).