2-methylsulfonyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone

C19H22N4O4S — CID 67738464

IUPAC2-methylsulfonyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESCS(=O)(=O)CC(=O)N1CCCN(c2cccc(C(=O)c3cccnc3)n2)CC1
InChIInChI=1S/C19H22N4O4S/c1-28(26,27)14-18(24)23-10-4-9-22(11-12-23)17-7-2-6-16(21-17)19(25)15-5-3-8-20-13-15/h2-3,5-8,13H,4,9-12,14H2,1H3
InChIKeyLIZHYSQHUYIQEZ-UHFFFAOYSA-N
MW402.48 g/mol
LogP0.79
Rot. Bonds5

About 2-methylsulfonyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone

2-methylsulfonyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 67738464) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-methylsulfonyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-methylsulfonyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
PubChem CID67738464
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name2-methylsulfonyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESCS(=O)(=O)CC(=O)N1CCCN(c2cccc(C(=O)c3cccnc3)n2)CC1
InChIInChI=1S/C19H22N4O4S/c1-28(26,27)14-18(24)23-10-4-9-22(11-12-23)17-7-2-6-16(21-17)19(25)15-5-3-8-20-13-15/h2-3,5-8,13H,4,9-12,14H2,1H3
InChIKeyLIZHYSQHUYIQEZ-UHFFFAOYSA-N
XLogP0.79
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methylsulfonyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 67738528
2-methyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 67738523
1-[4-[6-(2-methylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylsulfonylethanone;molecular hydrogen
CID 159407685
2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 67738504
[6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone
CID 67738653
[6-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-pyridin-3-ylmethanone
CID 67739670
[6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone
CID 67739145
pyridin-3-yl-[6-(3-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]methanone
CID 123379335
1-[4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 67738894
tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 67738443
(5-bromo-3-pyridinyl)-[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]methanone
CID 67738847
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 84550235

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-methylsulfonyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone (CID 67738464) is 2-methylsulfonyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-methylsulfonyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-methylsulfonyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone is CS(=O)(=O)CC(=O)N1CCCN(c2cccc(C(=O)c3cccnc3)n2)CC1.
What is the InChIKey of 2-methylsulfonyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is LIZHYSQHUYIQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-28(26,27)14-18(24)23-10-4-9-22(11-12-23)17-7-2-6-16(21-17)19(25)15-5-3-8-20-13-15/h2-3,5-8,13H,4,9-12,14H2,1H3.
What are the key properties of 2-methylsulfonyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
2-methylsulfonyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 402.48 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 67738464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).