1-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone

C18H26N4OS — CID 138808887

IUPAC1-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESCC(CCn1cccn1)N1CCCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C18H26N4OS/c1-16(6-11-22-10-3-7-19-22)20-8-4-9-21(13-12-20)18(23)15-17-5-2-14-24-17/h2-3,5,7,10,14,16H,4,6,8-9,11-13,15H2,1H3
InChIKeyXGTCWXGSEFGIFS-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.50
Rot. Bonds6

About 1-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone

1-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (PubChem CID 138808887) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
PubChem CID138808887
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name1-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESCC(CCn1cccn1)N1CCCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C18H26N4OS/c1-16(6-11-22-10-3-7-19-22)20-8-4-9-21(13-12-20)18(23)15-17-5-2-14-24-17/h2-3,5,7,10,14,16H,4,6,8-9,11-13,15H2,1H3
InChIKeyXGTCWXGSEFGIFS-UHFFFAOYSA-N
XLogP2.50
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
(3-chloro-4-pyridinyl)-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone
CID 138809791
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
CID 110808246
3H-benzimidazol-5-yl-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone
CID 138380513
N-tert-butyl-4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxamide
CID 110811554
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108544530
2-(1H-pyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
CID 110808247
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 110798609
1-[4-(1-ethylimidazol-2-yl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 42111036
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108547283
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108546404

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (CID 138808887) is 1-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is CC(CCn1cccn1)N1CCCN(C(=O)Cc2cccs2)CC1.
What is the InChIKey of 1-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is XGTCWXGSEFGIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-16(6-11-22-10-3-7-19-22)20-8-4-9-21(13-12-20)18(23)15-17-5-2-14-24-17/h2-3,5,7,10,14,16H,4,6,8-9,11-13,15H2,1H3.
What are the key properties of 1-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
1-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 346.50 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 138808887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).