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

C18H21N3OS — CID 18167836

IUPAC[4-(2-phenylethyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESO=C(c1ccc[nH]c1=S)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C18H21N3OS/c22-18(16-7-4-9-19-17(16)23)21-13-11-20(12-14-21)10-8-15-5-2-1-3-6-15/h1-7,9H,8,10-14H2,(H,19,23)
InChIKeyHMFQSIABRUCHFO-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.74
Rot. Bonds4

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

[4-(2-phenylethyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone (PubChem CID 18167836) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is [4-(2-phenylethyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-phenylethyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
PubChem CID18167836
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name[4-(2-phenylethyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESO=C(c1ccc[nH]c1=S)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C18H21N3OS/c22-18(16-7-4-9-19-17(16)23)21-13-11-20(12-14-21)10-8-15-5-2-1-3-6-15/h1-7,9H,8,10-14H2,(H,19,23)
InChIKeyHMFQSIABRUCHFO-UHFFFAOYSA-N
XLogP2.74
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 18167660
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046457
1H-indol-3-yl-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 86188477
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 38045305
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 25490308
(2-sulfanylidene-1H-pyridin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 37358891
[4-(2-fluorophenyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 18167730
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 46416874
4H-furo[3,2-b]pyrrol-5-yl-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 71801478
(3-methyl-1-benzothiophen-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 18121598
N,N-dimethyl-4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazine-1-sulfonamide
CID 32505607
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(2-fluorophenyl)methanone;hydrochloride
CID 21275355

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylethyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The IUPAC name of [4-(2-phenylethyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone (CID 18167836) is [4-(2-phenylethyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone.
What is the SMILES notation for [4-(2-phenylethyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The canonical SMILES for [4-(2-phenylethyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone is O=C(c1ccc[nH]c1=S)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of [4-(2-phenylethyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The InChIKey is HMFQSIABRUCHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c22-18(16-7-4-9-19-17(16)23)21-13-11-20(12-14-21)10-8-15-5-2-1-3-6-15/h1-7,9H,8,10-14H2,(H,19,23).
What are the key properties of [4-(2-phenylethyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
[4-(2-phenylethyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone has a molecular weight of 327.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylethyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone is sourced from PubChem (CID 18167836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).