[4-methylsulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone

C18H22N4O3S — CID 110252413

IUPAC[4-methylsulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccccn2)CC(Cc2ccccn2)C1
InChIInChI=1S/C18H22N4O3S/c1-26(24,25)22-11-10-21(18(23)17-7-3-5-9-20-17)13-15(14-22)12-16-6-2-4-8-19-16/h2-9,15H,10-14H2,1H3
InChIKeyIQALWIWSCMRZGL-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.05
Rot. Bonds4

About [4-methylsulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone

[4-methylsulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone (PubChem CID 110252413) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is [4-methylsulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-methylsulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
PubChem CID110252413
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name[4-methylsulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccccn2)CC(Cc2ccccn2)C1
InChIInChI=1S/C18H22N4O3S/c1-26(24,25)22-11-10-21(18(23)17-7-3-5-9-20-17)13-15(14-22)12-16-6-2-4-8-19-16/h2-9,15H,10-14H2,1H3
InChIKeyIQALWIWSCMRZGL-UHFFFAOYSA-N
XLogP1.05
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-methylsulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-methylsulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone (CID 110252413) is [4-methylsulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-methylsulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-methylsulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone is CS(=O)(=O)N1CCN(C(=O)c2ccccn2)CC(Cc2ccccn2)C1.
What is the InChIKey of [4-methylsulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
The InChIKey is IQALWIWSCMRZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-26(24,25)22-11-10-21(18(23)17-7-3-5-9-20-17)13-15(14-22)12-16-6-2-4-8-19-16/h2-9,15H,10-14H2,1H3.
What are the key properties of [4-methylsulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
[4-methylsulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone has a molecular weight of 374.47 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methylsulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 110252413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).