N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C24H26FN5O4S — CID 41083963

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1
InChIInChI=1S/C24H26FN5O4S/c1-28(14-19-15-33-20-7-2-3-8-21(20)34-19)22(31)16-35-24-27-26-23(29-9-11-32-12-10-29)30(24)18-6-4-5-17(25)13-18/h2-8,13,19H,9-12,14-16H2,1H3/t19-/m1/s1
InChIKeySSHHZLPKNIEMPK-LJQANCHMSA-N
MW499.57 g/mol
LogP2.63
Rot. Bonds7

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 41083963) has the molecular formula C24H26FN5O4S and a molecular weight of 499.57 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID41083963
Molecular FormulaC24H26FN5O4S
Molecular Weight499.57 g/mol
Exact Mass499.17
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1
InChIInChI=1S/C24H26FN5O4S/c1-28(14-19-15-33-20-7-2-3-8-21(20)34-19)22(31)16-35-24-27-26-23(29-9-11-32-12-10-29)30(24)18-6-4-5-17(25)13-18/h2-8,13,19H,9-12,14-16H2,1H3/t19-/m1/s1
InChIKeySSHHZLPKNIEMPK-LJQANCHMSA-N
XLogP2.63
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide with MolForge

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 27777974
2-(2,5-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 18098542
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 51210135
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24572191
N-[1-(4-fluorophenyl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46827134
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 18230410
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 39968448
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 9377849
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone
CID 17471944
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46669932
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40972786
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 40986463

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 41083963) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is SSHHZLPKNIEMPK-LJQANCHMSA-N. The full InChI is InChI=1S/C24H26FN5O4S/c1-28(14-19-15-33-20-7-2-3-8-21(20)34-19)22(31)16-35-24-27-26-23(29-9-11-32-12-10-29)30(24)18-6-4-5-17(25)13-18/h2-8,13,19H,9-12,14-16H2,1H3/t19-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 499.57 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 41083963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).