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

C24H26N4O4S — CID 46810631

IUPACN-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)C(C)Sc2nnc(C3COc4ccccc4O3)n2C)cc1
InChIInChI=1S/C24H26N4O4S/c1-14(2)23(30)25-17-11-9-16(10-12-17)21(29)15(3)33-24-27-26-22(28(24)4)20-13-31-18-7-5-6-8-19(18)32-20/h5-12,14-15,20H,13H2,1-4H3,(H,25,30)
InChIKeyYRIPQVMLHJCAGL-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.29
Rot. Bonds7

About 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

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 (PubChem CID 46810631) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2-methylpropanamide
PubChem CID46810631
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC NameN-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)C(C)Sc2nnc(C3COc4ccccc4O3)n2C)cc1
InChIInChI=1S/C24H26N4O4S/c1-14(2)23(30)25-17-11-9-16(10-12-17)21(29)15(3)33-24-27-26-22(28(24)4)20-13-31-18-7-5-6-8-19(18)32-20/h5-12,14-15,20H,13H2,1-4H3,(H,25,30)
InChIKeyYRIPQVMLHJCAGL-UHFFFAOYSA-N
XLogP4.29
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
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-[(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
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
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
(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
(2R)-N-(3-chlorophenyl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40799428
(1Z)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 24577615
(2R)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 27347163
N-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 51209825

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)Nc1ccc(C(=O)C(C)Sc2nnc(C3COc4ccccc4O3)n2C)cc1.
What is the InChIKey of 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?
The InChIKey is YRIPQVMLHJCAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-14(2)23(30)25-17-11-9-16(10-12-17)21(29)15(3)33-24-27-26-22(28(24)4)20-13-31-18-7-5-6-8-19(18)32-20/h5-12,14-15,20H,13H2,1-4H3,(H,25,30).
What are the key properties of 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?
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 has a molecular weight of 466.56 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46810631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).