[(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone

C22H25N3O5S — CID 129357319

IUPAC[(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone
SMILESC[C@H]1Oc2ccccc2O[C@H]1C(=O)N1CCC(N2c3ccccc3N(C)S2(=O)=O)CC1
InChIInChI=1S/C22H25N3O5S/c1-15-21(30-20-10-6-5-9-19(20)29-15)22(26)24-13-11-16(12-14-24)25-18-8-4-3-7-17(18)23(2)31(25,27)28/h3-10,15-16,21H,11-14H2,1-2H3/t15-,21-/m1/s1
InChIKeyPHWJHXNJMSJHEJ-QVKFZJNVSA-N
MW443.53 g/mol
LogP2.41
Rot. Bonds2

About [(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone

[(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone (PubChem CID 129357319) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is [(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone
PubChem CID129357319
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name[(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone
SMILESC[C@H]1Oc2ccccc2O[C@H]1C(=O)N1CCC(N2c3ccccc3N(C)S2(=O)=O)CC1
InChIInChI=1S/C22H25N3O5S/c1-15-21(30-20-10-6-5-9-19(20)29-15)22(26)24-13-11-16(12-14-24)25-18-8-4-3-7-17(18)23(2)31(25,27)28/h3-10,15-16,21H,11-14H2,1-2H3/t15-,21-/m1/s1
InChIKeyPHWJHXNJMSJHEJ-QVKFZJNVSA-N
XLogP2.41
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone 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

[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone
CID 129357320
3-methyl-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]but-2-en-1-one
CID 119103152
N-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]acetamide
CID 94351144
azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061459
azepan-1-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061458
1-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]imidazolidin-2-one
CID 94628020
ethyl 4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidine-1-carboxylate
CID 119103137
3,3,3-trifluoro-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]propan-1-one
CID 119103155
N-(2-chlorophenyl)-4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidine-1-carboxamide
CID 121020401
N-methyl-2-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]acetamide
CID 121020389
(5-chlorothiophen-2-yl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone
CID 121020371
1-methyl-3-(1-morpholin-4-ylsulfonylpiperidin-4-yl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 119103189

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone (CID 129357319) is [(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone is C[C@H]1Oc2ccccc2O[C@H]1C(=O)N1CCC(N2c3ccccc3N(C)S2(=O)=O)CC1.
What is the InChIKey of [(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is PHWJHXNJMSJHEJ-QVKFZJNVSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-15-21(30-20-10-6-5-9-19(20)29-15)22(26)24-13-11-16(12-14-24)25-18-8-4-3-7-17(18)23(2)31(25,27)28/h3-10,15-16,21H,11-14H2,1-2H3/t15-,21-/m1/s1.
What are the key properties of [(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone?
[(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 443.53 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 129357319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).