(8-hydroxyquinolin-2-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone

C20H21N3O2S — CID 3867592

IUPAC(8-hydroxyquinolin-2-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc2cccc(O)c2n1)N1CCCN(Cc2ccsc2)CC1
InChIInChI=1S/C20H21N3O2S/c24-18-4-1-3-16-5-6-17(21-19(16)18)20(25)23-9-2-8-22(10-11-23)13-15-7-12-26-14-15/h1,3-7,12,14,24H,2,8-11,13H2
InChIKeyAJCQOLYFMFZORW-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.35
Rot. Bonds3

About (8-hydroxyquinolin-2-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone

(8-hydroxyquinolin-2-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 3867592) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is (8-hydroxyquinolin-2-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(8-hydroxyquinolin-2-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID3867592
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name(8-hydroxyquinolin-2-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc2cccc(O)c2n1)N1CCCN(Cc2ccsc2)CC1
InChIInChI=1S/C20H21N3O2S/c24-18-4-1-3-16-5-6-17(21-19(16)18)20(25)23-9-2-8-22(10-11-23)13-15-7-12-26-14-15/h1,3-7,12,14,24H,2,8-11,13H2
InChIKeyAJCQOLYFMFZORW-UHFFFAOYSA-N
XLogP3.35
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 134711962
2-[4-(8-hydroxyquinoline-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide
CID 3763026
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 66375906
(5-hydroxy-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 63859905
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 71782896
[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3788667
1H-pyrazol-4-yl-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 60786486
(4-pyrrol-1-ylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 24517457
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone
CID 30953204
2-naphthalen-2-ylsulfanyl-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 9180639
methyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate
CID 51122068

Frequently Asked Questions

What is the IUPAC name of (8-hydroxyquinolin-2-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (8-hydroxyquinolin-2-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 3867592) is (8-hydroxyquinolin-2-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (8-hydroxyquinolin-2-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (8-hydroxyquinolin-2-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc2cccc(O)c2n1)N1CCCN(Cc2ccsc2)CC1.
What is the InChIKey of (8-hydroxyquinolin-2-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is AJCQOLYFMFZORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-18-4-1-3-16-5-6-17(21-19(16)18)20(25)23-9-2-8-22(10-11-23)13-15-7-12-26-14-15/h1,3-7,12,14,24H,2,8-11,13H2.
What are the key properties of (8-hydroxyquinolin-2-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
(8-hydroxyquinolin-2-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 367.47 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-hydroxyquinolin-2-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 3867592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).