(4-chloro-5-methyl-6-sulfanylidene-1H-pyridin-3-yl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone

C18H18ClFN2OS — CID 118412250

IUPAC(4-chloro-5-methyl-6-sulfanylidene-1H-pyridin-3-yl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone
SMILESCc1c(Cl)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)c[nH]c1=S
InChIInChI=1S/C18H18ClFN2OS/c1-11-16(19)15(10-21-17(11)24)18(23)22-8-6-13(7-9-22)12-2-4-14(20)5-3-12/h2-5,10,13H,6-9H2,1H3,(H,21,24)
InChIKeyCMRGAYBXPKHRND-UHFFFAOYSA-N
MW364.87 g/mol
LogP4.86
Rot. Bonds2

About (4-chloro-5-methyl-6-sulfanylidene-1H-pyridin-3-yl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone

(4-chloro-5-methyl-6-sulfanylidene-1H-pyridin-3-yl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone (PubChem CID 118412250) has the molecular formula C18H18ClFN2OS and a molecular weight of 364.87 g/mol. Its IUPAC name is (4-chloro-5-methyl-6-sulfanylidene-1H-pyridin-3-yl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-5-methyl-6-sulfanylidene-1H-pyridin-3-yl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone
PubChem CID118412250
Molecular FormulaC18H18ClFN2OS
Molecular Weight364.87 g/mol
Exact Mass364.08
IUPAC Name(4-chloro-5-methyl-6-sulfanylidene-1H-pyridin-3-yl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone
SMILESCc1c(Cl)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)c[nH]c1=S
InChIInChI=1S/C18H18ClFN2OS/c1-11-16(19)15(10-21-17(11)24)18(23)22-8-6-13(7-9-22)12-2-4-14(20)5-3-12/h2-5,10,13H,6-9H2,1H3,(H,21,24)
InChIKeyCMRGAYBXPKHRND-UHFFFAOYSA-N
XLogP4.86
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-chloro-5-fluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412235
[4-(4-chloro-2-methylanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412266
[4-(4-chloro-2-methylanilino)-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412613
[6-chloro-4-(2-chloro-5-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412217
(E)-1-[4-(4-fluorophenyl)piperidin-1-yl]but-2-en-1-one
CID 18723464
[4-(4-hydroxyphenyl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 51329444
4-(4-chloro-2,3-dimethylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412903
3-chloro-4-(2-chloro-5-methylanilino)-1-cyclopropyl-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridin-2-one
CID 118430845
methyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 70180289
[6-chloro-4-(4-chloro-2-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412213
[6-chloro-4-(3-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412730
[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 39581666

Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-methyl-6-sulfanylidene-1H-pyridin-3-yl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
The IUPAC name of (4-chloro-5-methyl-6-sulfanylidene-1H-pyridin-3-yl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone (CID 118412250) is (4-chloro-5-methyl-6-sulfanylidene-1H-pyridin-3-yl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-5-methyl-6-sulfanylidene-1H-pyridin-3-yl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-5-methyl-6-sulfanylidene-1H-pyridin-3-yl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone is Cc1c(Cl)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)c[nH]c1=S.
What is the InChIKey of (4-chloro-5-methyl-6-sulfanylidene-1H-pyridin-3-yl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
The InChIKey is CMRGAYBXPKHRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2OS/c1-11-16(19)15(10-21-17(11)24)18(23)22-8-6-13(7-9-22)12-2-4-14(20)5-3-12/h2-5,10,13H,6-9H2,1H3,(H,21,24).
What are the key properties of (4-chloro-5-methyl-6-sulfanylidene-1H-pyridin-3-yl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
(4-chloro-5-methyl-6-sulfanylidene-1H-pyridin-3-yl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone has a molecular weight of 364.87 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-methyl-6-sulfanylidene-1H-pyridin-3-yl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 118412250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).