3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-cyclohexylimidazo[1,2-b]pyridazin-6-amine

C21H21ClN4S — CID 144699017

IUPAC3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-cyclohexylimidazo[1,2-b]pyridazin-6-amine
SMILESCc1c(-c2cnc3ccc(NC4CCCCC4)nn23)sc2ccc(Cl)cc12
InChIInChI=1S/C21H21ClN4S/c1-13-16-11-14(22)7-8-18(16)27-21(13)17-12-23-20-10-9-19(25-26(17)20)24-15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H,24,25)
InChIKeyFFKSOKGQSJOMMX-UHFFFAOYSA-N
MW396.95 g/mol
LogP6.32
Rot. Bonds3

About 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-cyclohexylimidazo[1,2-b]pyridazin-6-amine

3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-cyclohexylimidazo[1,2-b]pyridazin-6-amine (PubChem CID 144699017) has the molecular formula C21H21ClN4S and a molecular weight of 396.95 g/mol. Its IUPAC name is 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-cyclohexylimidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-cyclohexylimidazo[1,2-b]pyridazin-6-amine
PubChem CID144699017
Molecular FormulaC21H21ClN4S
Molecular Weight396.95 g/mol
Exact Mass396.12
IUPAC Name3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-cyclohexylimidazo[1,2-b]pyridazin-6-amine
SMILESCc1c(-c2cnc3ccc(NC4CCCCC4)nn23)sc2ccc(Cl)cc12
InChIInChI=1S/C21H21ClN4S/c1-13-16-11-14(22)7-8-18(16)27-21(13)17-12-23-20-10-9-19(25-26(17)20)24-15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H,24,25)
InChIKeyFFKSOKGQSJOMMX-UHFFFAOYSA-N
XLogP6.32
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.95
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
CID 118525810
3-[(3-Chlorophenyl)methyl]-7-piperazin-1-yl-2-thiophen-2-ylimidazo[4,5-b]pyridine
CID 126720370
3-[1-[(5-Chlorothiophen-2-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980233
N-[(3-chlorophenyl)methyl]-3-[3-(dimethylamino)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 44530399
N-[(2-chlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70682756
N-[(3-chlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70689057
N-[(3,5-dichlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70691183
N-[(4-chlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70693280
3-(3-chloro-4-fluorophenyl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 155563034
3-[5-(3-Chlorophenyl)thiophen-2-yl]-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine
CID 164612637
3-[5-(4-Chlorophenyl)thiophen-2-yl]-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine
CID 164620855
3-phenyl-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 6419824

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-cyclohexylimidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-cyclohexylimidazo[1,2-b]pyridazin-6-amine (CID 144699017) is 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-cyclohexylimidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-cyclohexylimidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-cyclohexylimidazo[1,2-b]pyridazin-6-amine is Cc1c(-c2cnc3ccc(NC4CCCCC4)nn23)sc2ccc(Cl)cc12.
What is the InChIKey of 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-cyclohexylimidazo[1,2-b]pyridazin-6-amine?
The InChIKey is FFKSOKGQSJOMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4S/c1-13-16-11-14(22)7-8-18(16)27-21(13)17-12-23-20-10-9-19(25-26(17)20)24-15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H,24,25).
What are the key properties of 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-cyclohexylimidazo[1,2-b]pyridazin-6-amine?
3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-cyclohexylimidazo[1,2-b]pyridazin-6-amine has a molecular weight of 396.95 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-cyclohexylimidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 144699017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).