1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone

C17H27N3O3S2 — CID 26390006

IUPAC1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)s1
InChIInChI=1S/C17H27N3O3S2/c1-15-6-7-17(24-15)25(22,23)20-12-10-18(11-13-20)14-16(21)19-8-4-2-3-5-9-19/h6-7H,2-5,8-14H2,1H3
InChIKeyAKWBOESFOWCDKZ-UHFFFAOYSA-N
MW385.56 g/mol
LogP1.77
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 26390006) has the molecular formula C17H27N3O3S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID26390006
Molecular FormulaC17H27N3O3S2
Molecular Weight385.56 g/mol
Exact Mass385.15
IUPAC Name1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)s1
InChIInChI=1S/C17H27N3O3S2/c1-15-6-7-17(24-15)25(22,23)20-12-10-18(11-13-20)14-16(21)19-8-4-2-3-5-9-19/h6-7H,2-5,8-14H2,1H3
InChIKeyAKWBOESFOWCDKZ-UHFFFAOYSA-N
XLogP1.77
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112801006
N-(3-methylbutan-2-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide
CID 17458832
4-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 46565542
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 46564016
2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 46566261
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8693911
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 24525788
[4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone
CID 110798201
2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 39626456
1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 33176973
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide
CID 26424229
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 55975854

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone (CID 26390006) is 1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)s1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is AKWBOESFOWCDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S2/c1-15-6-7-17(24-15)25(22,23)20-12-10-18(11-13-20)14-16(21)19-8-4-2-3-5-9-19/h6-7H,2-5,8-14H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 385.56 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 26390006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).