1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one

C21H24N4O2S — CID 23551428

IUPAC1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one
SMILESCSCn1c(=O)n(Cc2nc3ccccc3n2CCCCO)c2ccccc21
InChIInChI=1S/C21H24N4O2S/c1-28-15-25-19-11-5-4-10-18(19)24(21(25)27)14-20-22-16-8-2-3-9-17(16)23(20)12-6-7-13-26/h2-5,8-11,26H,6-7,12-15H2,1H3
InChIKeyUGBACNUBQOGNLN-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.29
Rot. Bonds8

About 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one

1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one (PubChem CID 23551428) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one
PubChem CID23551428
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one
SMILESCSCn1c(=O)n(Cc2nc3ccccc3n2CCCCO)c2ccccc21
InChIInChI=1S/C21H24N4O2S/c1-28-15-25-19-11-5-4-10-18(19)24(21(25)27)14-20-22-16-8-2-3-9-17(16)23(20)12-6-7-13-26/h2-5,8-11,26H,6-7,12-15H2,1H3
InChIKeyUGBACNUBQOGNLN-UHFFFAOYSA-N
XLogP3.29
TPSA64.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-ethoxy-2-oxoethyl)-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetate
CID 23551525
6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 15956454
1-cyclopropyl-3-[[1-(5-hydroxypentyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334827
(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-c]pyridin-2-one
CID 23517120
3-(2-butylbenzimidazol-1-yl)propan-1-ol
CID 82149501
6-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]hexan-1-ol
CID 177375660
ethyl 2-[2-oxo-3-[[1-[2-(tetrazol-2-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-1-yl]acetate
CID 23551517
methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551558
4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide
CID 23551468
1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one
CID 139073818
4-(2-propylbenzimidazol-1-yl)butanoic acid
CID 46784588
1-ethyl-3-[[1-(2-hydroxy-2-phenylethyl)benzimidazol-2-yl]methyl]benzimidazol-2-one
CID 11567786

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one?
The IUPAC name of 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one (CID 23551428) is 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one.
What is the SMILES notation for 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one?
The canonical SMILES for 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one is CSCn1c(=O)n(Cc2nc3ccccc3n2CCCCO)c2ccccc21.
What is the InChIKey of 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one?
The InChIKey is UGBACNUBQOGNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-28-15-25-19-11-5-4-10-18(19)24(21(25)27)14-20-22-16-8-2-3-9-17(16)23(20)12-6-7-13-26/h2-5,8-11,26H,6-7,12-15H2,1H3.
What are the key properties of 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one?
1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one has a molecular weight of 396.52 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one is sourced from PubChem (CID 23551428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).