(2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C18H22N6O3S — CID 8959065

IUPAC(2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3cc(C)on3)n2N)c(C)c1
InChIInChI=1S/C18H22N6O3S/c1-10-5-6-14(11(2)7-10)26-9-16-21-22-18(24(16)19)28-13(4)17(25)20-15-8-12(3)27-23-15/h5-8,13H,9,19H2,1-4H3,(H,20,23,25)/t13-/m1/s1
InChIKeyPBHZCINCRHHQFF-CYBMUJFWSA-N
MW402.48 g/mol
LogP2.60
Rot. Bonds7

About (2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide

(2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 8959065) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID8959065
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name(2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3cc(C)on3)n2N)c(C)c1
InChIInChI=1S/C18H22N6O3S/c1-10-5-6-14(11(2)7-10)26-9-16-21-22-18(24(16)19)28-13(4)17(25)20-15-8-12(3)27-23-15/h5-8,13H,9,19H2,1-4H3,(H,20,23,25)/t13-/m1/s1
InChIKeyPBHZCINCRHHQFF-CYBMUJFWSA-N
XLogP2.60
TPSA121.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

(2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 8959064
(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9064504
(2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 7630952
(2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 7630969
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
(2R)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 41216528
(2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide
CID 8959069
(2S)-N-(4-acetylphenyl)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41189625
(2S)-2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 7743330
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 55449988
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55418355

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 8959065) is (2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3cc(C)on3)n2N)c(C)c1.
What is the InChIKey of (2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is PBHZCINCRHHQFF-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-10-5-6-14(11(2)7-10)26-9-16-21-22-18(24(16)19)28-13(4)17(25)20-15-8-12(3)27-23-15/h5-8,13H,9,19H2,1-4H3,(H,20,23,25)/t13-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
(2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 402.48 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 8959065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).