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

C21H22FN3OS — CID 78904203

IUPAC(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc(F)cc2[nH]c(=S)[nH]c12)N1CCC(CCc2ccccc2)CC1
InChIInChI=1S/C21H22FN3OS/c22-16-12-17(19-18(13-16)23-21(27)24-19)20(26)25-10-8-15(9-11-25)7-6-14-4-2-1-3-5-14/h1-5,12-13,15H,6-11H2,(H2,23,24,27)
InChIKeyDAZKBLYYDQQQHM-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.85
Rot. Bonds4

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

(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone (PubChem CID 78904203) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
PubChem CID78904203
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc(F)cc2[nH]c(=S)[nH]c12)N1CCC(CCc2ccccc2)CC1
InChIInChI=1S/C21H22FN3OS/c22-16-12-17(19-18(13-16)23-21(27)24-19)20(26)25-10-8-15(9-11-25)7-6-14-4-2-1-3-5-14/h1-5,12-13,15H,6-11H2,(H2,23,24,27)
InChIKeyDAZKBLYYDQQQHM-UHFFFAOYSA-N
XLogP4.85
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 78904546
[4-(benzenesulfonyl)piperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone
CID 78903917
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110903000
N-(2-ethylphenyl)-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]acetamide
CID 78904702
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-(3-methylsulfanylazepan-1-yl)methanone
CID 102560391
N-cyclopropyl-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]propanamide
CID 78904204
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 78903406
(2-methoxyphenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 24720426
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone
CID 78903914
cyclopropyl-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 86914488
[4-[2-(4-phenylphenyl)ethyl]piperidin-1-yl]-(2,3,5,6-tetrafluorophenyl)methanone
CID 46086933
(2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 25492012

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone?
The IUPAC name of (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone (CID 78904203) is (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone?
The canonical SMILES for (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone is O=C(c1cc(F)cc2[nH]c(=S)[nH]c12)N1CCC(CCc2ccccc2)CC1.
What is the InChIKey of (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone?
The InChIKey is DAZKBLYYDQQQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c22-16-12-17(19-18(13-16)23-21(27)24-19)20(26)25-10-8-15(9-11-25)7-6-14-4-2-1-3-5-14/h1-5,12-13,15H,6-11H2,(H2,23,24,27).
What are the key properties of (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone?
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone has a molecular weight of 383.49 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 78904203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).