4-benzyl-5-methyl-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane

C23H32N4O2S — CID 133332497

IUPAC4-benzyl-5-methyl-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
SMILESCC1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CCN1Cc1ccccc1
InChIInChI=1S/C23H32N4O2S/c1-20-12-15-25(16-17-26(20)19-21-8-4-2-5-9-21)23-11-10-22(18-24-23)30(28,29)27-13-6-3-7-14-27/h2,4-5,8-11,18,20H,3,6-7,12-17,19H2,1H3
InChIKeyMJGVMJNUCJCZMR-UHFFFAOYSA-N
MW428.60 g/mol
LogP3.36
Rot. Bonds5

About 4-benzyl-5-methyl-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane

4-benzyl-5-methyl-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane (PubChem CID 133332497) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is 4-benzyl-5-methyl-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name4-benzyl-5-methyl-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
PubChem CID133332497
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name4-benzyl-5-methyl-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
SMILESCC1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CCN1Cc1ccccc1
InChIInChI=1S/C23H32N4O2S/c1-20-12-15-25(16-17-26(20)19-21-8-4-2-5-9-21)23-11-10-22(18-24-23)30(28,29)27-13-6-3-7-14-27/h2,4-5,8-11,18,20H,3,6-7,12-17,19H2,1H3
InChIKeyMJGVMJNUCJCZMR-UHFFFAOYSA-N
XLogP3.36
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane
CID 24606772
5-piperidin-1-ylsulfonyl-2-[4-(pyridin-2-yloxymethyl)piperidin-1-yl]pyridine
CID 133349588
1-[4-(5-piperidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethanone
CID 3000054
5-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyrazine-2-carbonitrile
CID 133484859
1-(3-chlorophenyl)-4-(5-piperidin-1-ylsulfonyl-2-pyridinyl)piperazine
CID 9282287
1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)azetidine-3-carboxylic acid
CID 122064558
2-methyl-6-phenyl-4-(5-piperidin-1-ylsulfonyl-2-pyridinyl)morpholine
CID 47983366
cyclopentyl-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone
CID 36727474
(2R)-1-[4-(5-piperidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]propan-2-ol
CID 133486332
1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
CID 16567822
2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-piperidin-1-ylsulfonylpyridine
CID 133341841
(2S)-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 122059848

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-methyl-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane?
The IUPAC name of 4-benzyl-5-methyl-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane (CID 133332497) is 4-benzyl-5-methyl-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 4-benzyl-5-methyl-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane?
The canonical SMILES for 4-benzyl-5-methyl-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane is CC1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CCN1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-methyl-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane?
The InChIKey is MJGVMJNUCJCZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-20-12-15-25(16-17-26(20)19-21-8-4-2-5-9-21)23-11-10-22(18-24-23)30(28,29)27-13-6-3-7-14-27/h2,4-5,8-11,18,20H,3,6-7,12-17,19H2,1H3.
What are the key properties of 4-benzyl-5-methyl-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane?
4-benzyl-5-methyl-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane has a molecular weight of 428.60 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-methyl-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 133332497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).