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

C27H31ClN6OS — CID 25254073

IUPACN-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCSCCNc1ccc2ncc(-c3ccc(C(=O)N(CCN(C)C)Cc4ccc(Cl)cc4)cc3)n2n1
InChIInChI=1S/C27H31ClN6OS/c1-32(2)15-16-33(19-20-4-10-23(28)11-5-20)27(35)22-8-6-21(7-9-22)24-18-30-26-13-12-25(31-34(24)26)29-14-17-36-3/h4-13,18H,14-17,19H2,1-3H3,(H,29,31)
InChIKeyWFPVBIHZRZPVAV-UHFFFAOYSA-N
MW523.11 g/mol
LogP5.03
Rot. Bonds11

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

N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 25254073) has the molecular formula C27H31ClN6OS and a molecular weight of 523.11 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
PubChem CID25254073
Molecular FormulaC27H31ClN6OS
Molecular Weight523.11 g/mol
Exact Mass522.20
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCSCCNc1ccc2ncc(-c3ccc(C(=O)N(CCN(C)C)Cc4ccc(Cl)cc4)cc3)n2n1
InChIInChI=1S/C27H31ClN6OS/c1-32(2)15-16-33(19-20-4-10-23(28)11-5-20)27(35)22-8-6-21(7-9-22)24-18-30-26-13-12-25(31-34(24)26)29-14-17-36-3/h4-13,18H,14-17,19H2,1-3H3,(H,29,31)
InChIKeyWFPVBIHZRZPVAV-UHFFFAOYSA-N
XLogP5.03
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.11
LogP ≤ 55.03
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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Related Compounds

N-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 25254074
N-[(4-chlorophenyl)methyl]-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[2-(4-methoxy-2-pyridinyl)ethyl]benzamide
CID 25254383
methyl 4-[6-(propylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate
CID 126475878
N-[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]-N',N'-dimethylethane-1,2-diamine
CID 24997044
4-[6-(propylamino)imidazo[1,2-b]pyridazin-3-yl]phenol
CID 135923088
6-[2-(dimethylamino)ethylamino]-N,N-diethylpyridine-3-carboxamide
CID 109153766
N-[(3-chlorophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
CID 53321634
5-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 56663216
N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 52819475
4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-N-(2-hydroxyethyl)benzamide
CID 53324797
1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea
CID 86862868
sodium 4-[4-[[butyl-(4-chlorobenzoyl)amino]methyl]phenyl]benzoate
CID 23713087

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (CID 25254073) is N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)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-(dimethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is CSCCNc1ccc2ncc(-c3ccc(C(=O)N(CCN(C)C)Cc4ccc(Cl)cc4)cc3)n2n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The InChIKey is WFPVBIHZRZPVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6OS/c1-32(2)15-16-33(19-20-4-10-23(28)11-5-20)27(35)22-8-6-21(7-9-22)24-18-30-26-13-12-25(31-34(24)26)29-14-17-36-3/h4-13,18H,14-17,19H2,1-3H3,(H,29,31).
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 523.11 g/mol, XLogP of 5.03, 11 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-(dimethylamino)ethyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 25254073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).