[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)piperazin-1-yl]methanone

C21H22N4O6S — CID 41022606

IUPAC[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)piperazin-1-yl]methanone
SMILESO=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C21H22N4O6S/c26-20(15-5-6-19-22-32(28,29)12-11-25(19)13-15)23-7-9-24(10-8-23)21(27)18-14-30-16-3-1-2-4-17(16)31-18/h1-6,13,18H,7-12,14H2/t18-/m1/s1
InChIKeyFVYGUUHVFDNETD-GOSISDBHSA-N
MW458.50 g/mol
LogP-0.01
Rot. Bonds2

About [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)piperazin-1-yl]methanone

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)piperazin-1-yl]methanone (PubChem CID 41022606) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)piperazin-1-yl]methanone
PubChem CID41022606
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)piperazin-1-yl]methanone
SMILESO=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C21H22N4O6S/c26-20(15-5-6-19-22-32(28,29)12-11-25(19)13-15)23-7-9-24(10-8-23)21(27)18-14-30-16-3-1-2-4-17(16)31-18/h1-6,13,18H,7-12,14H2/t18-/m1/s1
InChIKeyFVYGUUHVFDNETD-GOSISDBHSA-N
XLogP-0.01
TPSA108.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)piperazin-1-yl]methanone (CID 41022606) is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)piperazin-1-yl]methanone is O=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)piperazin-1-yl]methanone?
The InChIKey is FVYGUUHVFDNETD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N4O6S/c26-20(15-5-6-19-22-32(28,29)12-11-25(19)13-15)23-7-9-24(10-8-23)21(27)18-14-30-16-3-1-2-4-17(16)31-18/h1-6,13,18H,7-12,14H2/t18-/m1/s1.
What are the key properties of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)piperazin-1-yl]methanone?
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)piperazin-1-yl]methanone has a molecular weight of 458.50 g/mol, XLogP of -0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 41022606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).