[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone

C24H22Cl2N2OS — CID 11989979

IUPAC[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
SMILESO=C(c1cccc(CSc2c(Cl)cccc2Cl)n1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H22Cl2N2OS/c25-20-9-5-10-21(26)23(20)30-16-19-8-4-11-22(27-19)24(29)28-14-12-18(13-15-28)17-6-2-1-3-7-17/h1-11,18H,12-16H2
InChIKeyFCVXFCMLKHMGQX-UHFFFAOYSA-N
MW457.43 g/mol
LogP6.70
Rot. Bonds5

About [6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone

[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 11989979) has the molecular formula C24H22Cl2N2OS and a molecular weight of 457.43 g/mol. Its IUPAC name is [6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
PubChem CID11989979
Molecular FormulaC24H22Cl2N2OS
Molecular Weight457.43 g/mol
Exact Mass456.08
IUPAC Name[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
SMILESO=C(c1cccc(CSc2c(Cl)cccc2Cl)n1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H22Cl2N2OS/c25-20-9-5-10-21(26)23(20)30-16-19-8-4-11-22(27-19)24(29)28-14-12-18(13-15-28)17-6-2-1-3-7-17/h1-11,18H,12-16H2
InChIKeyFCVXFCMLKHMGQX-UHFFFAOYSA-N
XLogP6.70
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.43
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone (CID 11989979) is [6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone is O=C(c1cccc(CSc2c(Cl)cccc2Cl)n1)N1CCC(c2ccccc2)CC1.
What is the InChIKey of [6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is FCVXFCMLKHMGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2OS/c25-20-9-5-10-21(26)23(20)30-16-19-8-4-11-22(27-19)24(29)28-14-12-18(13-15-28)17-6-2-1-3-7-17/h1-11,18H,12-16H2.
What are the key properties of [6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 457.43 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 11989979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).