[4-(4-chloro-2-methylanilino)-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone

C24H23ClFN3OS — CID 118412613

IUPAC[4-(4-chloro-2-methylanilino)-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
SMILESCc1cc(Cl)ccc1Nc1cc(=S)[nH]cc1C(=O)N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H23ClFN3OS/c1-15-12-18(25)4-7-21(15)28-22-13-23(31)27-14-20(22)24(30)29-10-8-17(9-11-29)16-2-5-19(26)6-3-16/h2-7,12-14,17H,8-11H2,1H3,(H2,27,28,31)
InChIKeyUIKCFKMGYNEVFT-UHFFFAOYSA-N
MW455.99 g/mol
LogP6.61
Rot. Bonds4

About [4-(4-chloro-2-methylanilino)-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone

[4-(4-chloro-2-methylanilino)-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone (PubChem CID 118412613) has the molecular formula C24H23ClFN3OS and a molecular weight of 455.99 g/mol. Its IUPAC name is [4-(4-chloro-2-methylanilino)-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-chloro-2-methylanilino)-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
PubChem CID118412613
Molecular FormulaC24H23ClFN3OS
Molecular Weight455.99 g/mol
Exact Mass455.12
IUPAC Name[4-(4-chloro-2-methylanilino)-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
SMILESCc1cc(Cl)ccc1Nc1cc(=S)[nH]cc1C(=O)N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H23ClFN3OS/c1-15-12-18(25)4-7-21(15)28-22-13-23(31)27-14-20(22)24(30)29-10-8-17(9-11-29)16-2-5-19(26)6-3-16/h2-7,12-14,17H,8-11H2,1H3,(H2,27,28,31)
InChIKeyUIKCFKMGYNEVFT-UHFFFAOYSA-N
XLogP6.61
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-chloro-2-methylanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412266
[4-(2-chloro-5-fluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412235
(4-chloro-5-methyl-6-sulfanylidene-1H-pyridin-3-yl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412250
[6-chloro-4-(4-chloro-2-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412213
4-(4-chloro-2,3-dimethylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412903
3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 118430946
4-(2-fluoro-4-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412317
4-(4-fluoro-2-methylanilino)-5-(4-phenylpiperidine-1-carbonyl)pyridine-2-sulfonamide
CID 118412514
3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide
CID 118412635
2-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonylamino]-N,N-dimethylacetamide
CID 118412301
[7-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 141364699
1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-3-propylurea
CID 118412786

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-methylanilino)-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
The IUPAC name of [4-(4-chloro-2-methylanilino)-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone (CID 118412613) is [4-(4-chloro-2-methylanilino)-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(4-chloro-2-methylanilino)-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(4-chloro-2-methylanilino)-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone is Cc1cc(Cl)ccc1Nc1cc(=S)[nH]cc1C(=O)N1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-chloro-2-methylanilino)-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
The InChIKey is UIKCFKMGYNEVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3OS/c1-15-12-18(25)4-7-21(15)28-22-13-23(31)27-14-20(22)24(30)29-10-8-17(9-11-29)16-2-5-19(26)6-3-16/h2-7,12-14,17H,8-11H2,1H3,(H2,27,28,31).
What are the key properties of [4-(4-chloro-2-methylanilino)-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
[4-(4-chloro-2-methylanilino)-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone has a molecular weight of 455.99 g/mol, XLogP of 6.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-methylanilino)-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 118412613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).