4-tert-butylsulfanyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one

C17H28N4OS — CID 75388261

IUPAC4-tert-butylsulfanyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)SCCCC(=O)N1CCC(Nc2cccnn2)CC1
InChIInChI=1S/C17H28N4OS/c1-17(2,3)23-13-5-7-16(22)21-11-8-14(9-12-21)19-15-6-4-10-18-20-15/h4,6,10,14H,5,7-9,11-13H2,1-3H3,(H,19,20)
InChIKeyDFANGIQUDVYLCM-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.19
Rot. Bonds6

About 4-tert-butylsulfanyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one

4-tert-butylsulfanyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one (PubChem CID 75388261) has the molecular formula C17H28N4OS and a molecular weight of 336.50 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-tert-butylsulfanyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one
PubChem CID75388261
Molecular FormulaC17H28N4OS
Molecular Weight336.50 g/mol
Exact Mass336.20
IUPAC Name4-tert-butylsulfanyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)SCCCC(=O)N1CCC(Nc2cccnn2)CC1
InChIInChI=1S/C17H28N4OS/c1-17(2,3)23-13-5-7-16(22)21-11-8-14(9-12-21)19-15-6-4-10-18-20-15/h4,6,10,14H,5,7-9,11-13H2,1-3H3,(H,19,20)
InChIKeyDFANGIQUDVYLCM-UHFFFAOYSA-N
XLogP3.19
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-tert-butylsulfanyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-tert-butylsulfanyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one (CID 75388261) is 4-tert-butylsulfanyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-tert-butylsulfanyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-tert-butylsulfanyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one is CC(C)(C)SCCCC(=O)N1CCC(Nc2cccnn2)CC1.
What is the InChIKey of 4-tert-butylsulfanyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one?
The InChIKey is DFANGIQUDVYLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-17(2,3)23-13-5-7-16(22)21-11-8-14(9-12-21)19-15-6-4-10-18-20-15/h4,6,10,14H,5,7-9,11-13H2,1-3H3,(H,19,20).
What are the key properties of 4-tert-butylsulfanyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one?
4-tert-butylsulfanyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one has a molecular weight of 336.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 75388261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).