[6-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-2-pyridinyl]-(4-fluorophenyl)methanone

C27H22ClFN2OS2 — CID 118384508

IUPAC[6-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-2-pyridinyl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1cccc(C2(c3ccsc3)CCC(Sc3ccccc3Cl)CN2)n1
InChIInChI=1S/C27H22ClFN2OS2/c28-22-4-1-2-6-24(22)34-21-12-14-27(30-16-21,19-13-15-33-17-19)25-7-3-5-23(31-25)26(32)18-8-10-20(29)11-9-18/h1-11,13,15,17,21,30H,12,14,16H2
InChIKeyJZBNFOJMVVYJDY-UHFFFAOYSA-N
MW509.07 g/mol
LogP6.95
Rot. Bonds6

About [6-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-2-pyridinyl]-(4-fluorophenyl)methanone

[6-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-2-pyridinyl]-(4-fluorophenyl)methanone (PubChem CID 118384508) has the molecular formula C27H22ClFN2OS2 and a molecular weight of 509.07 g/mol. Its IUPAC name is [6-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-2-pyridinyl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[6-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-2-pyridinyl]-(4-fluorophenyl)methanone
PubChem CID118384508
Molecular FormulaC27H22ClFN2OS2
Molecular Weight509.07 g/mol
Exact Mass508.08
IUPAC Name[6-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-2-pyridinyl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1cccc(C2(c3ccsc3)CCC(Sc3ccccc3Cl)CN2)n1
InChIInChI=1S/C27H22ClFN2OS2/c28-22-4-1-2-6-24(22)34-21-12-14-27(30-16-21,19-13-15-33-17-19)25-7-3-5-23(31-25)26(32)18-8-10-20(29)11-9-18/h1-11,13,15,17,21,30H,12,14,16H2
InChIKeyJZBNFOJMVVYJDY-UHFFFAOYSA-N
XLogP6.95
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.07
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-2-pyridinyl]-(4-fluorophenyl)methanone?
The IUPAC name of [6-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-2-pyridinyl]-(4-fluorophenyl)methanone (CID 118384508) is [6-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-2-pyridinyl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [6-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-2-pyridinyl]-(4-fluorophenyl)methanone?
The canonical SMILES for [6-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-2-pyridinyl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)c1cccc(C2(c3ccsc3)CCC(Sc3ccccc3Cl)CN2)n1.
What is the InChIKey of [6-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-2-pyridinyl]-(4-fluorophenyl)methanone?
The InChIKey is JZBNFOJMVVYJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN2OS2/c28-22-4-1-2-6-24(22)34-21-12-14-27(30-16-21,19-13-15-33-17-19)25-7-3-5-23(31-25)26(32)18-8-10-20(29)11-9-18/h1-11,13,15,17,21,30H,12,14,16H2.
What are the key properties of [6-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-2-pyridinyl]-(4-fluorophenyl)methanone?
[6-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-2-pyridinyl]-(4-fluorophenyl)methanone has a molecular weight of 509.07 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-2-pyridinyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 118384508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).