1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone

C18H20N2O3S2 — CID 137343954

IUPAC1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
SMILESCC(=O)c1cc(C(=O)N2CCCN(C(=O)Cc3ccsc3)CC2)cs1
InChIInChI=1S/C18H20N2O3S2/c1-13(21)16-10-15(12-25-16)18(23)20-5-2-4-19(6-7-20)17(22)9-14-3-8-24-11-14/h3,8,10-12H,2,4-7,9H2,1H3
InChIKeyRPUKAEYGWVKQEJ-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.93
Rot. Bonds4

About 1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone

1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone (PubChem CID 137343954) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
PubChem CID137343954
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Name1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
SMILESCC(=O)c1cc(C(=O)N2CCCN(C(=O)Cc3ccsc3)CC2)cs1
InChIInChI=1S/C18H20N2O3S2/c1-13(21)16-10-15(12-25-16)18(23)20-5-2-4-19(6-7-20)17(22)9-14-3-8-24-11-14/h3,8,10-12H,2,4-7,9H2,1H3
InChIKeyRPUKAEYGWVKQEJ-UHFFFAOYSA-N
XLogP2.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone with MolForge

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Related Compounds

1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-thiophen-3-ylethanone
CID 136527078
1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137337229
1-[4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone
CID 70743799
4-(2-thiophen-3-ylacetyl)piperazine-1-sulfonamide
CID 61129944
1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone
CID 137337558
1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]ethanone
CID 72917736
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
CID 91837480
1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
CID 91887697
1-[4-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
CID 137336857
2-(5-acetylthiophen-3-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 74247158
1-[(3S)-3-hydroxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 71649381

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone (CID 137343954) is 1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone is CC(=O)c1cc(C(=O)N2CCCN(C(=O)Cc3ccsc3)CC2)cs1.
What is the InChIKey of 1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is RPUKAEYGWVKQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-13(21)16-10-15(12-25-16)18(23)20-5-2-4-19(6-7-20)17(22)9-14-3-8-24-11-14/h3,8,10-12H,2,4-7,9H2,1H3.
What are the key properties of 1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone?
1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 376.50 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 137343954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).