2-cyclopropyl-4-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C25H30N4O3S — CID 20814097

IUPAC2-cyclopropyl-4-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCc1ccc2c(c1)nc(CN1C(=O)N(C3CC3)S(=O)(=O)c3ccccc31)n2CCC(C)C
InChIInChI=1S/C25H30N4O3S/c1-4-18-9-12-21-20(15-18)26-24(27(21)14-13-17(2)3)16-28-22-7-5-6-8-23(22)33(31,32)29(25(28)30)19-10-11-19/h5-9,12,15,17,19H,4,10-11,13-14,16H2,1-3H3
InChIKeyJPEPUKSPQYPCID-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.94
Rot. Bonds7

About 2-cyclopropyl-4-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

2-cyclopropyl-4-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 20814097) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-cyclopropyl-4-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-cyclopropyl-4-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID20814097
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name2-cyclopropyl-4-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCc1ccc2c(c1)nc(CN1C(=O)N(C3CC3)S(=O)(=O)c3ccccc31)n2CCC(C)C
InChIInChI=1S/C25H30N4O3S/c1-4-18-9-12-21-20(15-18)26-24(27(21)14-13-17(2)3)16-28-22-7-5-6-8-23(22)33(31,32)29(25(28)30)19-10-11-19/h5-9,12,15,17,19H,4,10-11,13-14,16H2,1-3H3
InChIKeyJPEPUKSPQYPCID-UHFFFAOYSA-N
XLogP4.94
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclopropyl-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione
CID 20814053
3-cyclopropyl-1-[[5-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione
CID 20814055
1-[[5-(aminomethyl)-6-methyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-cyclopropyl-4H-quinazolin-2-one
CID 46910080
N-ethyl-2-[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]ethanamine
CID 82333660
(3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one
CID 59113207
[2-[(3-cyclopentyl-2,4-dihydroquinazolin-1-yl)methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methanamine
CID 142736592
N-benzyl-2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxo-3H-indol-3-yl]acetamide
CID 23517197
1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-cyclopropyl-4H-quinazolin-2-one;tert-butyl N-[[2-(chloromethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-[(3-cyclopropyl-2-oxo-4H-quinazolin-1-yl)methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;3-cyclopropyl-1,4-dihydroquinazolin-2-one
CID 157435464
1-[[5-(aminomethyl)-1-butylbenzimidazol-2-yl]methyl]-3-propyl-4H-quinazolin-2-one
CID 46909665
methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551558
(3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146043766
[5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]methanethiol
CID 82333880

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-cyclopropyl-4-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 20814097) is 2-cyclopropyl-4-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-cyclopropyl-4-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-cyclopropyl-4-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CCc1ccc2c(c1)nc(CN1C(=O)N(C3CC3)S(=O)(=O)c3ccccc31)n2CCC(C)C.
What is the InChIKey of 2-cyclopropyl-4-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is JPEPUKSPQYPCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-4-18-9-12-21-20(15-18)26-24(27(21)14-13-17(2)3)16-28-22-7-5-6-8-23(22)33(31,32)29(25(28)30)19-10-11-19/h5-9,12,15,17,19H,4,10-11,13-14,16H2,1-3H3.
What are the key properties of 2-cyclopropyl-4-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-cyclopropyl-4-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 466.61 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 20814097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).