1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-methylsulfanylazepane

C17H28N4O2S2 — CID 133395006

IUPAC1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-methylsulfanylazepane
SMILESCSC1CCCCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)C1
InChIInChI=1S/C17H28N4O2S2/c1-19-9-11-21(12-10-19)25(22,23)16-6-7-17(18-13-16)20-8-4-3-5-15(14-20)24-2/h6-7,13,15H,3-5,8-12,14H2,1-2H3
InChIKeyIYGQGMBMZOUVJZ-UHFFFAOYSA-N
MW384.57 g/mol
LogP1.74
Rot. Bonds4

About 1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-methylsulfanylazepane

1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-methylsulfanylazepane (PubChem CID 133395006) has the molecular formula C17H28N4O2S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-methylsulfanylazepane.

Molecular Properties

Compound Name1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-methylsulfanylazepane
PubChem CID133395006
Molecular FormulaC17H28N4O2S2
Molecular Weight384.57 g/mol
Exact Mass384.17
IUPAC Name1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-methylsulfanylazepane
SMILESCSC1CCCCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)C1
InChIInChI=1S/C17H28N4O2S2/c1-19-9-11-21(12-10-19)25(22,23)16-6-7-17(18-13-16)20-8-4-3-5-15(14-20)24-2/h6-7,13,15H,3-5,8-12,14H2,1-2H3
InChIKeyIYGQGMBMZOUVJZ-UHFFFAOYSA-N
XLogP1.74
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]-4-methylpiperazine
CID 139004098
1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-4-phenylazepane
CID 133286681
5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-5-azaspiro[2.5]octane
CID 133480963
1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-N-phenylpyrrolidin-3-amine
CID 133301487
N-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-6-piperidin-1-ylpyridin-3-amine
CID 55511360
1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
CID 16567822
1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane
CID 24606772
1-methyl-4-[[6-[2-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]sulfonyl]piperazine
CID 133406857
1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)azetidine-3-carboxylic acid
CID 122064558
cyclopentyl-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone
CID 36727474
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperidin-4-yl]methanone
CID 26044255
2,3-dimethyl-4-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]thiomorpholine
CID 133309167

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-methylsulfanylazepane?
The IUPAC name of 1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-methylsulfanylazepane (CID 133395006) is 1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-methylsulfanylazepane.
What is the SMILES notation for 1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-methylsulfanylazepane?
The canonical SMILES for 1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-methylsulfanylazepane is CSC1CCCCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)C1.
What is the InChIKey of 1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-methylsulfanylazepane?
The InChIKey is IYGQGMBMZOUVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S2/c1-19-9-11-21(12-10-19)25(22,23)16-6-7-17(18-13-16)20-8-4-3-5-15(14-20)24-2/h6-7,13,15H,3-5,8-12,14H2,1-2H3.
What are the key properties of 1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-methylsulfanylazepane?
1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-methylsulfanylazepane has a molecular weight of 384.57 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-methylsulfanylazepane is sourced from PubChem (CID 133395006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).