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

C17H19N3O2S — CID 110798609

IUPAC1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C17H19N3O2S/c21-16(12-15-5-2-11-23-15)19-7-3-8-20(10-9-19)17(22)14-4-1-6-18-13-14/h1-2,4-6,11,13H,3,7-10,12H2
InChIKeyXQDCPZFSZYMGFR-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.06
Rot. Bonds3

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

1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (PubChem CID 110798609) has the molecular formula C17H19N3O2S and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
PubChem CID110798609
Molecular FormulaC17H19N3O2S
Molecular Weight329.42 g/mol
Exact Mass329.12
IUPAC Name1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C17H19N3O2S/c21-16(12-15-5-2-11-23-15)19-7-3-8-20(10-9-19)17(22)14-4-1-6-18-13-14/h1-2,4-6,11,13H,3,7-10,12H2
InChIKeyXQDCPZFSZYMGFR-UHFFFAOYSA-N
XLogP2.06
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137337229
1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108543938
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
pyridin-3-yl-[4-(thiophen-2-ylmethyl)piperidin-1-yl]methanone
CID 84512200
2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798857
1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 53087851
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 84550235
N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-2-thiophen-2-ylacetamide
CID 90521329
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
2-(2-bromophenyl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 108924441
1-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110802567
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108544530

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (CID 110798609) is 1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of 1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is XQDCPZFSZYMGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c21-16(12-15-5-2-11-23-15)19-7-3-8-20(10-9-19)17(22)14-4-1-6-18-13-14/h1-2,4-6,11,13H,3,7-10,12H2.
What are the key properties of 1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 329.42 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 110798609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).