N-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide

C23H29N5O2S — CID 58010438

IUPACN-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide
SMILESCC(=O)Nc1ccc(Sc2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)nn1
InChIInChI=1S/C23H29N5O2S/c1-15(29)24-20-7-8-21(27-26-20)31-17-5-6-19-18(13-17)25-22(23(2,3)4)28(19)14-16-9-11-30-12-10-16/h5-8,13,16H,9-12,14H2,1-4H3,(H,24,26,29)
InChIKeyYZMOUDFGEUIQNZ-UHFFFAOYSA-N
MW439.59 g/mol
LogP4.66
Rot. Bonds5

About N-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide

N-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide (PubChem CID 58010438) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is N-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide
PubChem CID58010438
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC NameN-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide
SMILESCC(=O)Nc1ccc(Sc2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)nn1
InChIInChI=1S/C23H29N5O2S/c1-15(29)24-20-7-8-21(27-26-20)31-17-5-6-19-18(13-17)25-22(23(2,3)4)28(19)14-16-9-11-30-12-10-16/h5-8,13,16H,9-12,14H2,1-4H3,(H,24,26,29)
InChIKeyYZMOUDFGEUIQNZ-UHFFFAOYSA-N
XLogP4.66
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(6-methoxypyridazin-3-yl)sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-2-methylpropanenitrile
CID 58010466
2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole
CID 58010411
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline
CID 143561900
2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane
CID 143562057
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
(Z)-4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-1,1,1-trifluoro-5-hydroxypent-3-en-2-one
CID 58010481
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane
CID 143562045
N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide
CID 143022243
[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 11257254
N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide
CID 143203948
N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide
CID 143021897

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide?
The IUPAC name of N-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide (CID 58010438) is N-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide.
What is the SMILES notation for N-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide?
The canonical SMILES for N-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide is CC(=O)Nc1ccc(Sc2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)nn1.
What is the InChIKey of N-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide?
The InChIKey is YZMOUDFGEUIQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-15(29)24-20-7-8-21(27-26-20)31-17-5-6-19-18(13-17)25-22(23(2,3)4)28(19)14-16-9-11-30-12-10-16/h5-8,13,16H,9-12,14H2,1-4H3,(H,24,26,29).
What are the key properties of N-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide?
N-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide has a molecular weight of 439.59 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide is sourced from PubChem (CID 58010438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).