1-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone

C16H19N3O2S — CID 74234917

IUPAC1-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCN(c2ccncc2)CC(O)C1
InChIInChI=1S/C16H19N3O2S/c20-14-11-18(13-3-5-17-6-4-13)7-8-19(12-14)16(21)10-15-2-1-9-22-15/h1-6,9,14,20H,7-8,10-12H2
InChIKeyKWMLLJSMMFOQAI-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.40
Rot. Bonds3

About 1-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone

1-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone (PubChem CID 74234917) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone
PubChem CID74234917
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCN(c2ccncc2)CC(O)C1
InChIInChI=1S/C16H19N3O2S/c20-14-11-18(13-3-5-17-6-4-13)7-8-19(12-14)16(21)10-15-2-1-9-22-15/h1-6,9,14,20H,7-8,10-12H2
InChIKeyKWMLLJSMMFOQAI-UHFFFAOYSA-N
XLogP1.40
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
(3S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
CID 94917211
1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid
CID 115918355
1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 70787649
1-[4-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 113004944
1-[4-(1-ethylimidazol-2-yl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 42111036
1-[(3R)-3-aminopyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119411974
1-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 154581669
1-[(3R)-3-(aminomethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 28706496
1-(3-pyridin-2-ylpyrrolidin-1-yl)-2-thiophen-2-ylethanone
CID 71801548
2-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]acetic acid
CID 62690570
1-[3-(aminomethyl)piperidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119465007

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone?
The IUPAC name of 1-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone (CID 74234917) is 1-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone?
The canonical SMILES for 1-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCN(c2ccncc2)CC(O)C1.
What is the InChIKey of 1-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone?
The InChIKey is KWMLLJSMMFOQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-14-11-18(13-3-5-17-6-4-13)7-8-19(12-14)16(21)10-15-2-1-9-22-15/h1-6,9,14,20H,7-8,10-12H2.
What are the key properties of 1-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone?
1-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone has a molecular weight of 317.41 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)-2-thiophen-2-ylethanone is sourced from PubChem (CID 74234917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).