1-[2-chloro-6-(4-piperidin-4-ylsulfanylpiperidin-1-yl)-3-pyridinyl]propan-1-one

C18H26ClN3OS — CID 159918880

IUPAC1-[2-chloro-6-(4-piperidin-4-ylsulfanylpiperidin-1-yl)-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(N2CCC(SC3CCNCC3)CC2)nc1Cl
InChIInChI=1S/C18H26ClN3OS/c1-2-16(23)15-3-4-17(21-18(15)19)22-11-7-14(8-12-22)24-13-5-9-20-10-6-13/h3-4,13-14,20H,2,5-12H2,1H3
InChIKeyYPLBKABIIVIJDW-UHFFFAOYSA-N
MW367.95 g/mol
LogP3.78
Rot. Bonds5

About 1-[2-chloro-6-(4-piperidin-4-ylsulfanylpiperidin-1-yl)-3-pyridinyl]propan-1-one

1-[2-chloro-6-(4-piperidin-4-ylsulfanylpiperidin-1-yl)-3-pyridinyl]propan-1-one (PubChem CID 159918880) has the molecular formula C18H26ClN3OS and a molecular weight of 367.95 g/mol. Its IUPAC name is 1-[2-chloro-6-(4-piperidin-4-ylsulfanylpiperidin-1-yl)-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[2-chloro-6-(4-piperidin-4-ylsulfanylpiperidin-1-yl)-3-pyridinyl]propan-1-one
PubChem CID159918880
Molecular FormulaC18H26ClN3OS
Molecular Weight367.95 g/mol
Exact Mass367.15
IUPAC Name1-[2-chloro-6-(4-piperidin-4-ylsulfanylpiperidin-1-yl)-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(N2CCC(SC3CCNCC3)CC2)nc1Cl
InChIInChI=1S/C18H26ClN3OS/c1-2-16(23)15-3-4-17(21-18(15)19)22-11-7-14(8-12-22)24-13-5-9-20-10-6-13/h3-4,13-14,20H,2,5-12H2,1H3
InChIKeyYPLBKABIIVIJDW-UHFFFAOYSA-N
XLogP3.78
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.95
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(4-piperidin-4-ylsulfanylpiperidin-1-yl)-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[2-chloro-6-(4-piperidin-4-ylsulfanylpiperidin-1-yl)-3-pyridinyl]propan-1-one (CID 159918880) is 1-[2-chloro-6-(4-piperidin-4-ylsulfanylpiperidin-1-yl)-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[2-chloro-6-(4-piperidin-4-ylsulfanylpiperidin-1-yl)-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[2-chloro-6-(4-piperidin-4-ylsulfanylpiperidin-1-yl)-3-pyridinyl]propan-1-one is CCC(=O)c1ccc(N2CCC(SC3CCNCC3)CC2)nc1Cl.
What is the InChIKey of 1-[2-chloro-6-(4-piperidin-4-ylsulfanylpiperidin-1-yl)-3-pyridinyl]propan-1-one?
The InChIKey is YPLBKABIIVIJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3OS/c1-2-16(23)15-3-4-17(21-18(15)19)22-11-7-14(8-12-22)24-13-5-9-20-10-6-13/h3-4,13-14,20H,2,5-12H2,1H3.
What are the key properties of 1-[2-chloro-6-(4-piperidin-4-ylsulfanylpiperidin-1-yl)-3-pyridinyl]propan-1-one?
1-[2-chloro-6-(4-piperidin-4-ylsulfanylpiperidin-1-yl)-3-pyridinyl]propan-1-one has a molecular weight of 367.95 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(4-piperidin-4-ylsulfanylpiperidin-1-yl)-3-pyridinyl]propan-1-one is sourced from PubChem (CID 159918880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).