(2-sulfanylidene-1H-pyridin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone

C18H18F3N3O2S — CID 37358891

IUPAC(2-sulfanylidene-1H-pyridin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc[nH]c1=S)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H18F3N3O2S/c19-18(20,21)26-14-5-3-13(4-6-14)12-23-8-10-24(11-9-23)17(25)15-2-1-7-22-16(15)27/h1-7H,8-12H2,(H,22,27)
InChIKeyMIGOEPHNGOBXCD-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.60
Rot. Bonds4

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

(2-sulfanylidene-1H-pyridin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 37358891) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is (2-sulfanylidene-1H-pyridin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-sulfanylidene-1H-pyridin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID37358891
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC Name(2-sulfanylidene-1H-pyridin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc[nH]c1=S)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H18F3N3O2S/c19-18(20,21)26-14-5-3-13(4-6-14)12-23-8-10-24(11-9-23)17(25)15-2-1-7-22-16(15)27/h1-7H,8-12H2,(H,22,27)
InChIKeyMIGOEPHNGOBXCD-UHFFFAOYSA-N
XLogP3.60
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.60
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-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 38045305
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046457
quinolin-5-yl-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 37358886
1H-indazol-3-yl-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 37358947
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
[4-(2-phenylethyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 18167836
[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 71940503
2-(2-methoxyphenyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 60506594
(E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 31730051
(3-phenyl-1,2-oxazol-5-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 55646382
N-cyclopropyl-2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 55741672
1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione
CID 47025565

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1H-pyridin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (2-sulfanylidene-1H-pyridin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone (CID 37358891) is (2-sulfanylidene-1H-pyridin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-sulfanylidene-1H-pyridin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-sulfanylidene-1H-pyridin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone is O=C(c1ccc[nH]c1=S)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of (2-sulfanylidene-1H-pyridin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is MIGOEPHNGOBXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c19-18(20,21)26-14-5-3-13(4-6-14)12-23-8-10-24(11-9-23)17(25)15-2-1-7-22-16(15)27/h1-7H,8-12H2,(H,22,27).
What are the key properties of (2-sulfanylidene-1H-pyridin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone?
(2-sulfanylidene-1H-pyridin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 397.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1H-pyridin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 37358891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).