2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide

C23H24N6O2S — CID 43058510

IUPAC2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide
SMILESCc1cc(C)cc(OCc2nnc(SC(C)C(=O)Nc3cccc4ncccc34)n2N)c1
InChIInChI=1S/C23H24N6O2S/c1-14-10-15(2)12-17(11-14)31-13-21-27-28-23(29(21)24)32-16(3)22(30)26-20-8-4-7-19-18(20)6-5-9-25-19/h4-12,16H,13,24H2,1-3H3,(H,26,30)
InChIKeyDDSWQHSPTQZDHU-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.86
Rot. Bonds7

About 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide

2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide (PubChem CID 43058510) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide
PubChem CID43058510
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide
SMILESCc1cc(C)cc(OCc2nnc(SC(C)C(=O)Nc3cccc4ncccc34)n2N)c1
InChIInChI=1S/C23H24N6O2S/c1-14-10-15(2)12-17(11-14)31-13-21-27-28-23(29(21)24)32-16(3)22(30)26-20-8-4-7-19-18(20)6-5-9-25-19/h4-12,16H,13,24H2,1-3H3,(H,26,30)
InChIKeyDDSWQHSPTQZDHU-UHFFFAOYSA-N
XLogP3.86
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide with MolForge

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Related Compounds

2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 24501337
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 24501526
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 24501353
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 27996301
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 24501358
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 43015712
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 46647117
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 55323644
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 24501530
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 46822352
2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 3167116
(2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 31107839

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide?
The IUPAC name of 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide (CID 43058510) is 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide.
What is the SMILES notation for 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide?
The canonical SMILES for 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide is Cc1cc(C)cc(OCc2nnc(SC(C)C(=O)Nc3cccc4ncccc34)n2N)c1.
What is the InChIKey of 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide?
The InChIKey is DDSWQHSPTQZDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-14-10-15(2)12-17(11-14)31-13-21-27-28-23(29(21)24)32-16(3)22(30)26-20-8-4-7-19-18(20)6-5-9-25-19/h4-12,16H,13,24H2,1-3H3,(H,26,30).
What are the key properties of 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide?
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide has a molecular weight of 448.55 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide is sourced from PubChem (CID 43058510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).