N-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

C29H35ClN6OS — CID 25254074

IUPACN-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCCN(CC)CCN(Cc1ccc(Cl)cc1)C(=O)c1ccc(-c2cnc3ccc(NCCSC)nn23)cc1
InChIInChI=1S/C29H35ClN6OS/c1-4-34(5-2)17-18-35(21-22-6-12-25(30)13-7-22)29(37)24-10-8-23(9-11-24)26-20-32-28-15-14-27(33-36(26)28)31-16-19-38-3/h6-15,20H,4-5,16-19,21H2,1-3H3,(H,31,33)
InChIKeyQKIVZZGXJFORQX-UHFFFAOYSA-N
MW551.16 g/mol
LogP5.81
Rot. Bonds13

About N-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

N-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 25254074) has the molecular formula C29H35ClN6OS and a molecular weight of 551.16 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
PubChem CID25254074
Molecular FormulaC29H35ClN6OS
Molecular Weight551.16 g/mol
Exact Mass550.23
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCCN(CC)CCN(Cc1ccc(Cl)cc1)C(=O)c1ccc(-c2cnc3ccc(NCCSC)nn23)cc1
InChIInChI=1S/C29H35ClN6OS/c1-4-34(5-2)17-18-35(21-22-6-12-25(30)13-7-22)29(37)24-10-8-23(9-11-24)26-20-32-28-15-14-27(33-36(26)28)31-16-19-38-3/h6-15,20H,4-5,16-19,21H2,1-3H3,(H,31,33)
InChIKeyQKIVZZGXJFORQX-UHFFFAOYSA-N
XLogP5.81
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.16
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (CID 25254074) is N-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is CCN(CC)CCN(Cc1ccc(Cl)cc1)C(=O)c1ccc(-c2cnc3ccc(NCCSC)nn23)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The InChIKey is QKIVZZGXJFORQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6OS/c1-4-34(5-2)17-18-35(21-22-6-12-25(30)13-7-22)29(37)24-10-8-23(9-11-24)26-20-32-28-15-14-27(33-36(26)28)31-16-19-38-3/h6-15,20H,4-5,16-19,21H2,1-3H3,(H,31,33).
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
N-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 551.16 g/mol, XLogP of 5.81, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 25254074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).