1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone

C18H31N5O3S — CID 24669763

IUPAC1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1CC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C18H31N5O3S/c1-15-17(16(2)20(3)19-15)14-18(24)21-10-12-23(13-11-21)27(25,26)22-8-6-4-5-7-9-22/h4-14H2,1-3H3
InChIKeyFSUXLRGQARUHBM-UHFFFAOYSA-N
MW397.55 g/mol
LogP0.84
Rot. Bonds4

About 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone

1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (PubChem CID 24669763) has the molecular formula C18H31N5O3S and a molecular weight of 397.55 g/mol. Its IUPAC name is 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
PubChem CID24669763
Molecular FormulaC18H31N5O3S
Molecular Weight397.55 g/mol
Exact Mass397.21
IUPAC Name1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1CC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C18H31N5O3S/c1-15-17(16(2)20(3)19-15)14-18(24)21-10-12-23(13-11-21)27(25,26)22-8-6-4-5-7-9-22/h4-14H2,1-3H3
InChIKeyFSUXLRGQARUHBM-UHFFFAOYSA-N
XLogP0.84
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (CID 24669763) is 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is Cc1nn(C)c(C)c1CC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The InChIKey is FSUXLRGQARUHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3S/c1-15-17(16(2)20(3)19-15)14-18(24)21-10-12-23(13-11-21)27(25,26)22-8-6-4-5-7-9-22/h4-14H2,1-3H3.
What are the key properties of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone has a molecular weight of 397.55 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 24669763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).