[(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

C22H25N3O5S — CID 129357320

IUPAC[(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
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-VFNWGFHPSA-N
MW443.53 g/mol
LogP2.41
Rot. Bonds2

About [(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

[(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 (PubChem CID 129357320) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID129357320
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name[(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
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-VFNWGFHPSA-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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H]1Oc2ccccc2O[C@@H]1C(=O)N1CCC(N2c3ccccc3N(C)S2(=O)=O)CC1.
What is the InChIKey of [(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?
The InChIKey is PHWJHXNJMSJHEJ-VFNWGFHPSA-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,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?
[(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 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,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 is sourced from PubChem (CID 129357320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).