3-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one

C19H20N4O3S — CID 47089146

IUPAC3-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc[nH]c1=O)N1CCCN(Cn2c(=S)oc3ccccc32)CC1
InChIInChI=1S/C19H20N4O3S/c24-17-14(5-3-8-20-17)18(25)22-10-4-9-21(11-12-22)13-23-15-6-1-2-7-16(15)26-19(23)27/h1-3,5-8H,4,9-13H2,(H,20,24)
InChIKeyHLNGYAXVXPCLFM-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.46
Rot. Bonds3

About 3-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one

3-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one (PubChem CID 47089146) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
PubChem CID47089146
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name3-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc[nH]c1=O)N1CCCN(Cn2c(=S)oc3ccccc32)CC1
InChIInChI=1S/C19H20N4O3S/c24-17-14(5-3-8-20-17)18(25)22-10-4-9-21(11-12-22)13-23-15-6-1-2-7-16(15)26-19(23)27/h1-3,5-8H,4,9-13H2,(H,20,24)
InChIKeyHLNGYAXVXPCLFM-UHFFFAOYSA-N
XLogP2.46
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one with MolForge

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Related Compounds

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 38045305
N-(4-fluorophenyl)-2-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide
CID 9330361
3-(4-phenylpiperazine-1-carbonyl)-1H-pyridin-2-one
CID 25333485
3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-benzoxazole-2-thione
CID 2403182
3-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 38454222
3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 9206469
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046457
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 46416874
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one
CID 95127743
3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 24545318
3-(3,4-dihydroxypyrrolidine-1-carbonyl)-1H-pyridin-2-one
CID 106671277

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 3-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one (CID 47089146) is 3-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one is O=C(c1ccc[nH]c1=O)N1CCCN(Cn2c(=S)oc3ccccc32)CC1.
What is the InChIKey of 3-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is HLNGYAXVXPCLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c24-17-14(5-3-8-20-17)18(25)22-10-4-9-21(11-12-22)13-23-15-6-1-2-7-16(15)26-19(23)27/h1-3,5-8H,4,9-13H2,(H,20,24).
What are the key properties of 3-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
3-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 384.46 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 47089146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).