cyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone

C16H26N4O3S — CID 138386749

IUPACcyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCCN(C(=O)C3CCC3)CC2)c(C)n1
InChIInChI=1S/C16H26N4O3S/c1-3-19-12-15(13(2)17-19)24(22,23)20-9-5-8-18(10-11-20)16(21)14-6-4-7-14/h12,14H,3-11H2,1-2H3
InChIKeyFOCNGAFOPOBXHD-UHFFFAOYSA-N
MW354.48 g/mol
LogP1.23
Rot. Bonds4

About cyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone

cyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 138386749) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is cyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID138386749
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Namecyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCCN(C(=O)C3CCC3)CC2)c(C)n1
InChIInChI=1S/C16H26N4O3S/c1-3-19-12-15(13(2)17-19)24(22,23)20-9-5-8-18(10-11-20)16(21)14-6-4-7-14/h12,14H,3-11H2,1-2H3
InChIKeyFOCNGAFOPOBXHD-UHFFFAOYSA-N
XLogP1.23
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19583677
[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 19583408
(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carbohydrazide
CID 7026078
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022514
(4-chloro-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19514739
[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110799419
1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 19560260
(4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19478928
(4-bromo-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19514872
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 17023494
(3S)-N-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 27527792
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 4776817

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 138386749) is cyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone is CCn1cc(S(=O)(=O)N2CCCN(C(=O)C3CCC3)CC2)c(C)n1.
What is the InChIKey of cyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is FOCNGAFOPOBXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-3-19-12-15(13(2)17-19)24(22,23)20-9-5-8-18(10-11-20)16(21)14-6-4-7-14/h12,14H,3-11H2,1-2H3.
What are the key properties of cyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
cyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 354.48 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138386749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).