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

C24H29N5O3S — CID 20813967

IUPAC4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-cyclopropyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(C)CCn1c(CN2C(=O)N(C3CC3)S(=O)(=O)c3ccccc32)nc2cc(CN)ccc21
InChIInChI=1S/C24H29N5O3S/c1-16(2)11-12-27-20-10-7-17(14-25)13-19(20)26-23(27)15-28-21-5-3-4-6-22(21)33(31,32)29(24(28)30)18-8-9-18/h3-7,10,13,16,18H,8-9,11-12,14-15,25H2,1-2H3
InChIKeyHNHATTVHBPHBOG-UHFFFAOYSA-N
MW467.60 g/mol
LogP3.83
Rot. Bonds7

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

4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-cyclopropyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 20813967) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-cyclopropyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-cyclopropyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID20813967
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-cyclopropyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(C)CCn1c(CN2C(=O)N(C3CC3)S(=O)(=O)c3ccccc32)nc2cc(CN)ccc21
InChIInChI=1S/C24H29N5O3S/c1-16(2)11-12-27-20-10-7-17(14-25)13-19(20)26-23(27)15-28-21-5-3-4-6-22(21)33(31,32)29(24(28)30)18-8-9-18/h3-7,10,13,16,18H,8-9,11-12,14-15,25H2,1-2H3
InChIKeyHNHATTVHBPHBOG-UHFFFAOYSA-N
XLogP3.83
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-cyclopropyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-cyclopropyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 20813967) is 4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-cyclopropyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-cyclopropyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-cyclopropyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CC(C)CCn1c(CN2C(=O)N(C3CC3)S(=O)(=O)c3ccccc32)nc2cc(CN)ccc21.
What is the InChIKey of 4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-cyclopropyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is HNHATTVHBPHBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-16(2)11-12-27-20-10-7-17(14-25)13-19(20)26-23(27)15-28-21-5-3-4-6-22(21)33(31,32)29(24(28)30)18-8-9-18/h3-7,10,13,16,18H,8-9,11-12,14-15,25H2,1-2H3.
What are the key properties of 4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-cyclopropyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-cyclopropyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 467.60 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-cyclopropyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 20813967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).