(4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone

C17H26N4O3S — CID 97433997

IUPAC(4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)[C@@H]2CCCN(c3ccccn3)C2)CC1
InChIInChI=1S/C17H26N4O3S/c1-25(23,24)21-11-5-10-19(12-13-21)17(22)15-6-4-9-20(14-15)16-7-2-3-8-18-16/h2-3,7-8,15H,4-6,9-14H2,1H3/t15-/m1/s1
InChIKeyAGHHNNYXIDHNSO-OAHLLOKOSA-N
MW366.49 g/mol
LogP0.79
Rot. Bonds3

About (4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone

(4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone (PubChem CID 97433997) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is (4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone
PubChem CID97433997
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name(4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)[C@@H]2CCCN(c3ccccn3)C2)CC1
InChIInChI=1S/C17H26N4O3S/c1-25(23,24)21-11-5-10-19(12-13-21)17(22)15-6-4-9-20(14-15)16-7-2-3-8-18-16/h2-3,7-8,15H,4-6,9-14H2,1H3/t15-/m1/s1
InChIKeyAGHHNNYXIDHNSO-OAHLLOKOSA-N
XLogP0.79
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane
CID 47147001
[(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 94178167
[(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 93069053
[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 95073364
methyl (3S)-1-pyridin-2-ylpiperidine-3-carboxylate
CID 133326705
[(3S)-1-pyridin-2-ylpiperidin-3-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840655
[(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 96558801
[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 71701318
N-methyl-1-pyridin-2-ylpiperidine-3-carboxamide
CID 133270598
(4-pyridin-2-ylpiperazin-1-yl)-[(3S)-1-pyrido[2,3-b]pyrazin-7-ylpiperidin-3-yl]methanone
CID 95100890
[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 56764970
[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 90519878

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone?
The IUPAC name of (4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone (CID 97433997) is (4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone.
What is the SMILES notation for (4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone?
The canonical SMILES for (4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone is CS(=O)(=O)N1CCCN(C(=O)[C@@H]2CCCN(c3ccccn3)C2)CC1.
What is the InChIKey of (4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone?
The InChIKey is AGHHNNYXIDHNSO-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-25(23,24)21-11-5-10-19(12-13-21)17(22)15-6-4-9-20(14-15)16-7-2-3-8-18-16/h2-3,7-8,15H,4-6,9-14H2,1H3/t15-/m1/s1.
What are the key properties of (4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone?
(4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone has a molecular weight of 366.49 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone is sourced from PubChem (CID 97433997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).