6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one

C22H20N4O5S — CID 25492538

IUPAC6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESC[C@H](Sc1nnc([C@H]2COc3ccccc3O2)n1C)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H20N4O5S/c1-12(20(28)13-7-8-15-14(9-13)23-19(27)11-30-15)32-22-25-24-21(26(22)2)18-10-29-16-5-3-4-6-17(16)31-18/h3-9,12,18H,10-11H2,1-2H3,(H,23,27)/t12-,18+/m0/s1
InChIKeyBKTUEAZJAFBYLJ-KPZWWZAWSA-N
MW452.49 g/mol
LogP3.02
Rot. Bonds5

About 6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one

6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 25492538) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is 6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID25492538
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Name6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESC[C@H](Sc1nnc([C@H]2COc3ccccc3O2)n1C)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H20N4O5S/c1-12(20(28)13-7-8-15-14(9-13)23-19(27)11-30-15)32-22-25-24-21(26(22)2)18-10-29-16-5-3-4-6-17(16)31-18/h3-9,12,18H,10-11H2,1-2H3,(H,23,27)/t12-,18+/m0/s1
InChIKeyBKTUEAZJAFBYLJ-KPZWWZAWSA-N
XLogP3.02
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 46810631
N-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 41030543
6-amino-5-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 29333904
6-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 46822964
(2R)-N-(3-chlorophenyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40794975
1-(azepan-1-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 43014515
6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 154863381
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 43014512
6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 42954069
6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 42989236
(2R)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 30002865
(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2595582

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one (CID 25492538) is 6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one is C[C@H](Sc1nnc([C@H]2COc3ccccc3O2)n1C)C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is BKTUEAZJAFBYLJ-KPZWWZAWSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-12(20(28)13-7-8-15-14(9-13)23-19(27)11-30-15)32-22-25-24-21(26(22)2)18-10-29-16-5-3-4-6-17(16)31-18/h3-9,12,18H,10-11H2,1-2H3,(H,23,27)/t12-,18+/m0/s1.
What are the key properties of 6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 452.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 25492538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).