[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone

C19H17N3O3S — CID 46416874

IUPAC[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESO=C(c1cc2ccccc2o1)N1CCN(C(=O)c2ccc[nH]c2=S)CC1
InChIInChI=1S/C19H17N3O3S/c23-18(14-5-3-7-20-17(14)26)21-8-10-22(11-9-21)19(24)16-12-13-4-1-2-6-15(13)25-16/h1-7,12H,8-11H2,(H,20,26)
InChIKeyXZJSMKQSGGPZTP-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.09
Rot. Bonds2

About [4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone

[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone (PubChem CID 46416874) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is [4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
PubChem CID46416874
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESO=C(c1cc2ccccc2o1)N1CCN(C(=O)c2ccc[nH]c2=S)CC1
InChIInChI=1S/C19H17N3O3S/c23-18(14-5-3-7-20-17(14)26)21-8-10-22(11-9-21)19(24)16-12-13-4-1-2-6-15(13)25-16/h1-7,12H,8-11H2,(H,20,26)
InChIKeyXZJSMKQSGGPZTP-UHFFFAOYSA-N
XLogP3.09
TPSA69.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 166230750
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
CID 32540990
1-benzofuran-2-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2575317
ethyl 4-(1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 6457707
[4-(2-phenylethyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 18167836
1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7640327
1-benzofuran-2-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707484
1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403971
[4-(2-fluorophenyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 18167730
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 51896827
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
CID 51896830
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046457

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The IUPAC name of [4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone (CID 46416874) is [4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone.
What is the SMILES notation for [4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The canonical SMILES for [4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone is O=C(c1cc2ccccc2o1)N1CCN(C(=O)c2ccc[nH]c2=S)CC1.
What is the InChIKey of [4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The InChIKey is XZJSMKQSGGPZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c23-18(14-5-3-7-20-17(14)26)21-8-10-22(11-9-21)19(24)16-12-13-4-1-2-6-15(13)25-16/h1-7,12H,8-11H2,(H,20,26).
What are the key properties of [4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone has a molecular weight of 367.43 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone is sourced from PubChem (CID 46416874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).