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

C14H16FN3O2S — CID 110903000

IUPAC(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc(F)cc2[nH]c(=S)[nH]c12)N1CCCC(CO)C1
InChIInChI=1S/C14H16FN3O2S/c15-9-4-10(12-11(5-9)16-14(21)17-12)13(20)18-3-1-2-8(6-18)7-19/h4-5,8,19H,1-3,6-7H2,(H2,16,17,21)
InChIKeyVMYVUQWSPCJITO-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.21
Rot. Bonds2

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

(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 110903000) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID110903000
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc(F)cc2[nH]c(=S)[nH]c12)N1CCCC(CO)C1
InChIInChI=1S/C14H16FN3O2S/c15-9-4-10(12-11(5-9)16-14(21)17-12)13(20)18-3-1-2-8(6-18)7-19/h4-5,8,19H,1-3,6-7H2,(H2,16,17,21)
InChIKeyVMYVUQWSPCJITO-UHFFFAOYSA-N
XLogP2.21
TPSA72.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-(3-methylsulfanylazepan-1-yl)methanone
CID 102560391
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 78904203
[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 78904546
N-cyclopropyl-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]propanamide
CID 78904204
(2,5-difluoro-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 104699268
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 78903406
(5-amino-2,4-dimethylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 102705090
[3-(hydroxymethyl)piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 43403148
(3,4-difluorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422289
(2,4-dihydroxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422462
[3-(hydroxymethyl)piperidin-1-yl]-(2,3,5-triiodophenyl)methanone
CID 43403373
(6-fluoro-1H-benzimidazol-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119394746

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone (CID 110903000) is (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone is O=C(c1cc(F)cc2[nH]c(=S)[nH]c12)N1CCCC(CO)C1.
What is the InChIKey of (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is VMYVUQWSPCJITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c15-9-4-10(12-11(5-9)16-14(21)17-12)13(20)18-3-1-2-8(6-18)7-19/h4-5,8,19H,1-3,6-7H2,(H2,16,17,21).
What are the key properties of (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone?
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 309.37 g/mol, XLogP of 2.21, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 110903000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).