2-[[4-(5,9-dioxaspiro[3.5]nonan-7-ylmethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

C23H27N3O3S — CID 59792604

IUPAC2-[[4-(5,9-dioxaspiro[3.5]nonan-7-ylmethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCc1cnc(CSc2nc3ccccc3[nH]2)c(C)c1OCC1COC2(CCC2)OC1
InChIInChI=1S/C23H27N3O3S/c1-15-10-24-20(14-30-22-25-18-6-3-4-7-19(18)26-22)16(2)21(15)27-11-17-12-28-23(29-13-17)8-5-9-23/h3-4,6-7,10,17H,5,8-9,11-14H2,1-2H3,(H,25,26)
InChIKeyDATYHPGASARKHQ-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.79
Rot. Bonds6

About 2-[[4-(5,9-dioxaspiro[3.5]nonan-7-ylmethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

2-[[4-(5,9-dioxaspiro[3.5]nonan-7-ylmethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 59792604) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[[4-(5,9-dioxaspiro[3.5]nonan-7-ylmethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(5,9-dioxaspiro[3.5]nonan-7-ylmethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
PubChem CID59792604
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-[[4-(5,9-dioxaspiro[3.5]nonan-7-ylmethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCc1cnc(CSc2nc3ccccc3[nH]2)c(C)c1OCC1COC2(CCC2)OC1
InChIInChI=1S/C23H27N3O3S/c1-15-10-24-20(14-30-22-25-18-6-3-4-7-19(18)26-22)16(2)21(15)27-11-17-12-28-23(29-13-17)8-5-9-23/h3-4,6-7,10,17H,5,8-9,11-14H2,1-2H3,(H,25,26)
InChIKeyDATYHPGASARKHQ-UHFFFAOYSA-N
XLogP4.79
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(5,9-dioxaspiro[3.5]nonan-7-ylmethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole with MolForge

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Related Compounds

CID 66776589
CID 66776589
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol
CID 57346352
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 45040155
2-[[3,5-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756432
potassium 2-[[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
CID 23672368
N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-ylidene]hydroxylamine
CID 74074716
2-[(S)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-3H-indole
CID 69064647
2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 10853679
2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 10733824
2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 89147872
2-[[3-methyl-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 10385388
2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 70473266

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5,9-dioxaspiro[3.5]nonan-7-ylmethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(5,9-dioxaspiro[3.5]nonan-7-ylmethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (CID 59792604) is 2-[[4-(5,9-dioxaspiro[3.5]nonan-7-ylmethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(5,9-dioxaspiro[3.5]nonan-7-ylmethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(5,9-dioxaspiro[3.5]nonan-7-ylmethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is Cc1cnc(CSc2nc3ccccc3[nH]2)c(C)c1OCC1COC2(CCC2)OC1.
What is the InChIKey of 2-[[4-(5,9-dioxaspiro[3.5]nonan-7-ylmethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is DATYHPGASARKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-15-10-24-20(14-30-22-25-18-6-3-4-7-19(18)26-22)16(2)21(15)27-11-17-12-28-23(29-13-17)8-5-9-23/h3-4,6-7,10,17H,5,8-9,11-14H2,1-2H3,(H,25,26).
What are the key properties of 2-[[4-(5,9-dioxaspiro[3.5]nonan-7-ylmethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
2-[[4-(5,9-dioxaspiro[3.5]nonan-7-ylmethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 425.55 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5,9-dioxaspiro[3.5]nonan-7-ylmethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 59792604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).