1-[4-[6-(2-methylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylsulfonylethanone;molecular hydrogen

C20H26N4O4S — CID 159407685

IUPAC1-[4-[6-(2-methylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylsulfonylethanone;molecular hydrogen
SMILESCc1ncccc1C(=O)c1cccc(N2CCCN(C(=O)CS(C)(=O)=O)CC2)n1.[H][H]
InChIInChI=1S/C20H24N4O4S.H2/c1-15-16(6-4-9-21-15)20(26)17-7-3-8-18(22-17)23-10-5-11-24(13-12-23)19(25)14-29(2,27)28;/h3-4,6-9H,5,10-14H2,1-2H3;1H
InChIKeyLOEBOJXYLYLELR-UHFFFAOYSA-N
MW418.52 g/mol
LogP1.35
Rot. Bonds5

About 1-[4-[6-(2-methylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylsulfonylethanone;molecular hydrogen

1-[4-[6-(2-methylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylsulfonylethanone;molecular hydrogen (PubChem CID 159407685) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[4-[6-(2-methylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylsulfonylethanone;molecular hydrogen.

Molecular Properties

Compound Name1-[4-[6-(2-methylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylsulfonylethanone;molecular hydrogen
PubChem CID159407685
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name1-[4-[6-(2-methylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylsulfonylethanone;molecular hydrogen
SMILESCc1ncccc1C(=O)c1cccc(N2CCCN(C(=O)CS(C)(=O)=O)CC2)n1.[H][H]
InChIInChI=1S/C20H24N4O4S.H2/c1-15-16(6-4-9-21-15)20(26)17-7-3-8-18(22-17)23-10-5-11-24(13-12-23)19(25)14-29(2,27)28;/h3-4,6-9H,5,10-14H2,1-2H3;1H
InChIKeyLOEBOJXYLYLELR-UHFFFAOYSA-N
XLogP1.35
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[6-(2-methylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylsulfonylethanone;molecular hydrogen with MolForge

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Related Compounds

2-methylsulfonyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 67738464
[6-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 158078760
1-[4-[6-(2-aminopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone;molecular hydrogen
CID 158917234
(2-amino-3-pyridinyl)-[6-[4-(3-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone;molecular hydrogen
CID 158218856
(2-methyl-3-pyridinyl)-[6-(3-phenylpiperidin-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 158547261
(2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperidin-1-yl]-2-pyridinyl]methanone;molecular hydrogen
CID 158547259
(2-amino-3-pyridinyl)-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 157359647
2-(4-methylphenyl)-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 67738528
[6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 160802202
[6-[3-(3-methoxyphenyl)piperidin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
CID 58207464
6-[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid
CID 122053696
[6-[3-(2,5-dimethoxyphenyl)piperidin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
CID 58207474

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-methylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylsulfonylethanone;molecular hydrogen?
The IUPAC name of 1-[4-[6-(2-methylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylsulfonylethanone;molecular hydrogen (CID 159407685) is 1-[4-[6-(2-methylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylsulfonylethanone;molecular hydrogen.
What is the SMILES notation for 1-[4-[6-(2-methylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylsulfonylethanone;molecular hydrogen?
The canonical SMILES for 1-[4-[6-(2-methylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylsulfonylethanone;molecular hydrogen is Cc1ncccc1C(=O)c1cccc(N2CCCN(C(=O)CS(C)(=O)=O)CC2)n1.[H][H].
What is the InChIKey of 1-[4-[6-(2-methylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylsulfonylethanone;molecular hydrogen?
The InChIKey is LOEBOJXYLYLELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S.H2/c1-15-16(6-4-9-21-15)20(26)17-7-3-8-18(22-17)23-10-5-11-24(13-12-23)19(25)14-29(2,27)28;/h3-4,6-9H,5,10-14H2,1-2H3;1H.
What are the key properties of 1-[4-[6-(2-methylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylsulfonylethanone;molecular hydrogen?
1-[4-[6-(2-methylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylsulfonylethanone;molecular hydrogen has a molecular weight of 418.52 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-methylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylsulfonylethanone;molecular hydrogen is sourced from PubChem (CID 159407685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).