1-[1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]benzimidazol-2-yl]ethanone

C23H24N4O2S — CID 172757597

IUPAC1-[1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]benzimidazol-2-yl]ethanone
SMILESCC(=O)c1nc2ccccc2n1Cc1cccc2sc(NC3CCCCC3O)nc12
InChIInChI=1S/C23H24N4O2S/c1-14(28)22-24-16-8-2-4-10-18(16)27(22)13-15-7-6-12-20-21(15)26-23(30-20)25-17-9-3-5-11-19(17)29/h2,4,6-8,10,12,17,19,29H,3,5,9,11,13H2,1H3,(H,25,26)
InChIKeyLFYHEQQQIANEJI-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.61
Rot. Bonds5

About 1-[1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]benzimidazol-2-yl]ethanone

1-[1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]benzimidazol-2-yl]ethanone (PubChem CID 172757597) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-[1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]benzimidazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]benzimidazol-2-yl]ethanone
PubChem CID172757597
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name1-[1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]benzimidazol-2-yl]ethanone
SMILESCC(=O)c1nc2ccccc2n1Cc1cccc2sc(NC3CCCCC3O)nc12
InChIInChI=1S/C23H24N4O2S/c1-14(28)22-24-16-8-2-4-10-18(16)27(22)13-15-7-6-12-20-21(15)26-23(30-20)25-17-9-3-5-11-19(17)29/h2,4,6-8,10,12,17,19,29H,3,5,9,11,13H2,1H3,(H,25,26)
InChIKeyLFYHEQQQIANEJI-UHFFFAOYSA-N
XLogP4.61
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]benzimidazol-2-yl]ethanone with MolForge

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Related Compounds

3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]imidazo[4,5-b]pyridine-2-carboxylic acid
CID 172748007
3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide
CID 172814960
1-(1-ethylbenzimidazol-2-yl)ethanone
CID 5149999
1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanone
CID 11715904
1-[1-(2-hydroxyethyl)benzimidazol-2-yl]ethanone
CID 12515570
1-[1-(oxan-2-yl)benzimidazol-2-yl]ethanone
CID 22478048
trans-(1R,2R)-2-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexan-1-ol
CID 98562090
trans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine
CID 93453955
benzyl 4-[(2-acetylbenzimidazol-1-yl)methyl]piperidine-1-carboxylate
CID 71628871
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide
CID 104956958
bis(1-ethylbenzimidazol-2-yl)methanone
CID 22887473
2-[2-(1,3-benzothiazol-2-ylamino)cyclopentyl]ethanol
CID 133496116

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]benzimidazol-2-yl]ethanone?
The IUPAC name of 1-[1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]benzimidazol-2-yl]ethanone (CID 172757597) is 1-[1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]benzimidazol-2-yl]ethanone.
What is the SMILES notation for 1-[1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]benzimidazol-2-yl]ethanone?
The canonical SMILES for 1-[1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]benzimidazol-2-yl]ethanone is CC(=O)c1nc2ccccc2n1Cc1cccc2sc(NC3CCCCC3O)nc12.
What is the InChIKey of 1-[1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]benzimidazol-2-yl]ethanone?
The InChIKey is LFYHEQQQIANEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-14(28)22-24-16-8-2-4-10-18(16)27(22)13-15-7-6-12-20-21(15)26-23(30-20)25-17-9-3-5-11-19(17)29/h2,4,6-8,10,12,17,19,29H,3,5,9,11,13H2,1H3,(H,25,26).
What are the key properties of 1-[1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]benzimidazol-2-yl]ethanone?
1-[1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]benzimidazol-2-yl]ethanone has a molecular weight of 420.54 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]benzimidazol-2-yl]ethanone is sourced from PubChem (CID 172757597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).