(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone

C20H21FN4O2S — CID 78904068

IUPAC(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(F)cc2[nH]c(=S)[nH]c12)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C20H21FN4O2S/c21-14-12-16(18-17(13-14)22-20(28)23-18)19(26)25-8-6-24(7-9-25)10-11-27-15-4-2-1-3-5-15/h1-5,12-13H,6-11H2,(H2,22,23,28)
InChIKeyGIINFIRZCDIKMO-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.20
Rot. Bonds5

About (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone

(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone (PubChem CID 78904068) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
PubChem CID78904068
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(F)cc2[nH]c(=S)[nH]c12)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C20H21FN4O2S/c21-14-12-16(18-17(13-14)22-20(28)23-18)19(26)25-8-6-24(7-9-25)10-11-27-15-4-2-1-3-5-15/h1-5,12-13H,6-11H2,(H2,22,23,28)
InChIKeyGIINFIRZCDIKMO-UHFFFAOYSA-N
XLogP3.20
TPSA64.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 78904546
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 78904203
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 78903406
(2-aminophenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 119946208
N-(2-ethylphenyl)-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]acetamide
CID 78904702
(2-fluoro-4-methoxyphenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 55379370
(4-bromo-2-chlorophenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 55826065
(2-methoxyphenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 86977364
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 17480273
[4-(2-phenoxyethyl)piperazin-1-yl]-quinolin-5-ylmethanone
CID 17455550
N-[2-(4-chlorophenoxy)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78904085
N-cyclopropyl-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]propanamide
CID 78904204

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone?
The IUPAC name of (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone (CID 78904068) is (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone is O=C(c1cc(F)cc2[nH]c(=S)[nH]c12)N1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone?
The InChIKey is GIINFIRZCDIKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c21-14-12-16(18-17(13-14)22-20(28)23-18)19(26)25-8-6-24(7-9-25)10-11-27-15-4-2-1-3-5-15/h1-5,12-13H,6-11H2,(H2,22,23,28).
What are the key properties of (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone?
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone has a molecular weight of 400.48 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 78904068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).