[4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone

C25H32N6OS — CID 142821019

IUPAC[4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
SMILESCSc1nc2cc(C)ccc2n1C1CCN(C(=O)C2CCN(Cc3ccnnc3)CC2)CC1
InChIInChI=1S/C25H32N6OS/c1-18-3-4-23-22(15-18)28-25(33-2)31(23)21-8-13-30(14-9-21)24(32)20-6-11-29(12-7-20)17-19-5-10-26-27-16-19/h3-5,10,15-16,20-21H,6-9,11-14,17H2,1-2H3
InChIKeyXEHXSNXXFSNORT-UHFFFAOYSA-N
MW464.64 g/mol
LogP3.93
Rot. Bonds5

About [4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone

[4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone (PubChem CID 142821019) has the molecular formula C25H32N6OS and a molecular weight of 464.64 g/mol. Its IUPAC name is [4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
PubChem CID142821019
Molecular FormulaC25H32N6OS
Molecular Weight464.64 g/mol
Exact Mass464.24
IUPAC Name[4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
SMILESCSc1nc2cc(C)ccc2n1C1CCN(C(=O)C2CCN(Cc3ccnnc3)CC2)CC1
InChIInChI=1S/C25H32N6OS/c1-18-3-4-23-22(15-18)28-25(33-2)31(23)21-8-13-30(14-9-21)24(32)20-6-11-29(12-7-20)17-19-5-10-26-27-16-19/h3-5,10,15-16,20-21H,6-9,11-14,17H2,1-2H3
InChIKeyXEHXSNXXFSNORT-UHFFFAOYSA-N
XLogP3.93
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 21050306
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butan-2-ylsulfanyl-5-methylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 71068412
5-fluoro-2-methylsulfanyl-1-[1-[[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]benzimidazole
CID 21050412
[1-(furan-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanyl-5-methylsulfonylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050193
[4-(5-methylsulfonyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
CID 21050345
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-methyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 71068471
[4-[2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
CID 89245233
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050139
[4-(4-methanimidoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
CID 89345523
[4-(2-ethylsulfanyl-5-methylperoxysulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]methanone
CID 21050274
[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(thiophen-3-ylmethyl)piperidin-4-yl]methanone
CID 21050324
N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid
CID 21050283

Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone?
The IUPAC name of [4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone (CID 142821019) is [4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone is CSc1nc2cc(C)ccc2n1C1CCN(C(=O)C2CCN(Cc3ccnnc3)CC2)CC1.
What is the InChIKey of [4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone?
The InChIKey is XEHXSNXXFSNORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6OS/c1-18-3-4-23-22(15-18)28-25(33-2)31(23)21-8-13-30(14-9-21)24(32)20-6-11-29(12-7-20)17-19-5-10-26-27-16-19/h3-5,10,15-16,20-21H,6-9,11-14,17H2,1-2H3.
What are the key properties of [4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone?
[4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone has a molecular weight of 464.64 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 142821019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).