1-piperidin-1-yl-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylethanone

C16H18N4OS — CID 6624152

IUPAC1-piperidin-1-yl-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylethanone
SMILESO=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1
InChIInChI=1S/C16H18N4OS/c21-16(20-10-2-1-3-11-20)12-22-15-5-4-14(18-19-15)13-6-8-17-9-7-13/h4-9H,1-3,10-12H2
InChIKeyKCLIGQCMXXPFJQ-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.64
Rot. Bonds4

About 1-piperidin-1-yl-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylethanone

1-piperidin-1-yl-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylethanone (PubChem CID 6624152) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-piperidin-1-yl-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylethanone.

Molecular Properties

Compound Name1-piperidin-1-yl-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylethanone
PubChem CID6624152
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name1-piperidin-1-yl-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylethanone
SMILESO=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1
InChIInChI=1S/C16H18N4OS/c21-16(20-10-2-1-3-11-20)12-22-15-5-4-14(18-19-15)13-6-8-17-9-7-13/h4-9H,1-3,10-12H2
InChIKeyKCLIGQCMXXPFJQ-UHFFFAOYSA-N
XLogP2.64
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-yl-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylethanone?
The IUPAC name of 1-piperidin-1-yl-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylethanone (CID 6624152) is 1-piperidin-1-yl-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylethanone.
What is the SMILES notation for 1-piperidin-1-yl-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylethanone?
The canonical SMILES for 1-piperidin-1-yl-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylethanone is O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1.
What is the InChIKey of 1-piperidin-1-yl-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylethanone?
The InChIKey is KCLIGQCMXXPFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c21-16(20-10-2-1-3-11-20)12-22-15-5-4-14(18-19-15)13-6-8-17-9-7-13/h4-9H,1-3,10-12H2.
What are the key properties of 1-piperidin-1-yl-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylethanone?
1-piperidin-1-yl-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylethanone has a molecular weight of 314.41 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-yl-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylethanone is sourced from PubChem (CID 6624152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).