(1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone

C22H25N5O3S — CID 95800188

IUPAC(1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone
SMILESCc1nc2cc(C(=O)N3CCC([C@H]4Nc5ccccc5S(=O)(=O)N4)CC3)ccc2n1C
InChIInChI=1S/C22H25N5O3S/c1-14-23-18-13-16(7-8-19(18)26(14)2)22(28)27-11-9-15(10-12-27)21-24-17-5-3-4-6-20(17)31(29,30)25-21/h3-8,13,15,21,24-25H,9-12H2,1-2H3/t21-/m0/s1
InChIKeyFVNHMUSDGRMNIM-NRFANRHFSA-N
MW439.54 g/mol
LogP2.46
Rot. Bonds2

About (1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone

(1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone (PubChem CID 95800188) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is (1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone
PubChem CID95800188
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name(1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone
SMILESCc1nc2cc(C(=O)N3CCC([C@H]4Nc5ccccc5S(=O)(=O)N4)CC3)ccc2n1C
InChIInChI=1S/C22H25N5O3S/c1-14-23-18-13-16(7-8-19(18)26(14)2)22(28)27-11-9-15(10-12-27)21-24-17-5-3-4-6-20(17)31(29,30)25-21/h3-8,13,15,21,24-25H,9-12H2,1-2H3/t21-/m0/s1
InChIKeyFVNHMUSDGRMNIM-NRFANRHFSA-N
XLogP2.46
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

[4-(1,2-dimethylbenzimidazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 110802064
(1,2-dimethylbenzimidazol-5-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 46981412
(1,3-dimethylpyrazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone
CID 110220092
[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(3-pyrrolidin-1-ylphenyl)methanone
CID 110220177
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone
CID 110220087
N-[1-(1,2-dimethylbenzimidazole-5-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 51101306
(1,2-dimethylbenzimidazol-5-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023368
(1,2-dimethylbenzimidazol-5-yl)-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 95759028
(1,2-dimethylbenzimidazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804882
(1,2-dimethylbenzimidazol-5-yl)-[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 97074463
1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(4-ethylpiperazin-1-yl)propan-1-one
CID 95800226
(1,2-dimethylbenzimidazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 46981415

Frequently Asked Questions

What is the IUPAC name of (1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone (CID 95800188) is (1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone is Cc1nc2cc(C(=O)N3CCC([C@H]4Nc5ccccc5S(=O)(=O)N4)CC3)ccc2n1C.
What is the InChIKey of (1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone?
The InChIKey is FVNHMUSDGRMNIM-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-14-23-18-13-16(7-8-19(18)26(14)2)22(28)27-11-9-15(10-12-27)21-24-17-5-3-4-6-20(17)31(29,30)25-21/h3-8,13,15,21,24-25H,9-12H2,1-2H3/t21-/m0/s1.
What are the key properties of (1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone?
(1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone has a molecular weight of 439.54 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95800188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).