(2-methylsulfanylphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone

C23H29N3O2S — CID 90617133

IUPAC(2-methylsulfanylphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
SMILESCSc1ccccc1C(=O)N1CCC(N2CCC(Oc3ccncc3)CC2)CC1
InChIInChI=1S/C23H29N3O2S/c1-29-22-5-3-2-4-21(22)23(27)26-14-8-18(9-15-26)25-16-10-20(11-17-25)28-19-6-12-24-13-7-19/h2-7,12-13,18,20H,8-11,14-17H2,1H3
InChIKeyIWKNCGAEIMLMOK-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.95
Rot. Bonds5

About (2-methylsulfanylphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone

(2-methylsulfanylphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone (PubChem CID 90617133) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfanylphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
PubChem CID90617133
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name(2-methylsulfanylphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
SMILESCSc1ccccc1C(=O)N1CCC(N2CCC(Oc3ccncc3)CC2)CC1
InChIInChI=1S/C23H29N3O2S/c1-29-22-5-3-2-4-21(22)23(27)26-14-8-18(9-15-26)25-16-10-20(11-17-25)28-19-6-12-24-13-7-19/h2-7,12-13,18,20H,8-11,14-17H2,1H3
InChIKeyIWKNCGAEIMLMOK-UHFFFAOYSA-N
XLogP3.95
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (2-methylsulfanylphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone (CID 90617133) is (2-methylsulfanylphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-methylsulfanylphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-methylsulfanylphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone is CSc1ccccc1C(=O)N1CCC(N2CCC(Oc3ccncc3)CC2)CC1.
What is the InChIKey of (2-methylsulfanylphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone?
The InChIKey is IWKNCGAEIMLMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-29-22-5-3-2-4-21(22)23(27)26-14-8-18(9-15-26)25-16-10-20(11-17-25)28-19-6-12-24-13-7-19/h2-7,12-13,18,20H,8-11,14-17H2,1H3.
What are the key properties of (2-methylsulfanylphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone?
(2-methylsulfanylphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone has a molecular weight of 411.57 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 90617133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).