4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one

C21H23N3O3S — CID 23516970

IUPAC4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one
SMILESCC(C)CCn1c(CN2C(=O)CS(=O)(=O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C21H23N3O3S/c1-15(2)11-12-23-17-8-4-3-7-16(17)22-20(23)13-24-18-9-5-6-10-19(18)28(26,27)14-21(24)25/h3-10,15H,11-14H2,1-2H3
InChIKeyPWRCAKDCTIYKLC-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.40
Rot. Bonds5

About 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one

4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one (PubChem CID 23516970) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one
PubChem CID23516970
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one
SMILESCC(C)CCn1c(CN2C(=O)CS(=O)(=O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C21H23N3O3S/c1-15(2)11-12-23-17-8-4-3-7-16(17)22-20(23)13-24-18-9-5-6-10-19(18)28(26,27)14-21(24)25/h3-10,15H,11-14H2,1-2H3
InChIKeyPWRCAKDCTIYKLC-UHFFFAOYSA-N
XLogP3.40
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-{[1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)-1H-benzimidazol-5-yl]sulfonyl}-2-methylpropanamide
CID 24750597
2-Tert-butyl-1-(cyclohexylmethyl)-5-ethylsulfonylbenzimidazole
CID 44449353
4-[[1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylmethyl]piperidine-1-carboxamide
CID 118722154
4-[5-Aminomethyl-1-(3-methyl-butyl)-1H-benzoimidazol-2-ylmethyl]-2-cyclopropyl-1,1-dioxo-1,4-dihydro-2H-1lambda6-benzo[1,2,4]thiadiazin-3-one
CID 20813967
4-[[1-(4-Fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1lambda6,4-benzothiazin-3-one
CID 23516963
4-[[1-(4-Fluorobutyl)benzimidazol-2-yl]methyl]-2-methyl-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 23516968
4-[[1-(3-Methylbutyl)benzimidazol-2-yl]methyl]-1,4-benzothiazin-3-one
CID 23516971
2-Cyclopropyl-4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 23517130
1-[4-[(2-Tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 25094334
1-[4-[[2-Tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 25094337
4-[[2-Tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
CID 25094607
1-[4-[[2-Tert-butyl-5-(4-fluorophenyl)sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 25094611

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one?
The IUPAC name of 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one (CID 23516970) is 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one.
What is the SMILES notation for 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one?
The canonical SMILES for 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one is CC(C)CCn1c(CN2C(=O)CS(=O)(=O)c3ccccc32)nc2ccccc21.
What is the InChIKey of 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one?
The InChIKey is PWRCAKDCTIYKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-15(2)11-12-23-17-8-4-3-7-16(17)22-20(23)13-24-18-9-5-6-10-19(18)28(26,27)14-21(24)25/h3-10,15H,11-14H2,1-2H3.
What are the key properties of 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one?
4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one has a molecular weight of 397.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 23516970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).