(2S)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide

C19H27N5O3S — CID 9304183

IUPAC(2S)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@H](C)Sc1nnc(N2CCOCC2)n1Cc1ccccc1
InChIInChI=1S/C19H27N5O3S/c1-15(17(25)20-8-11-26-2)28-19-22-21-18(23-9-12-27-13-10-23)24(19)14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,20,25)/t15-/m0/s1
InChIKeyNHXGZNGDVLCCSV-HNNXBMFYSA-N
MW405.52 g/mol
LogP1.41
Rot. Bonds9

About (2S)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide

(2S)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide (PubChem CID 9304183) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is (2S)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
PubChem CID9304183
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC Name(2S)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@H](C)Sc1nnc(N2CCOCC2)n1Cc1ccccc1
InChIInChI=1S/C19H27N5O3S/c1-15(17(25)20-8-11-26-2)28-19-22-21-18(23-9-12-27-13-10-23)24(19)14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,20,25)/t15-/m0/s1
InChIKeyNHXGZNGDVLCCSV-HNNXBMFYSA-N
XLogP1.41
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 46827429
N-(benzylcarbamoyl)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500288
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51210197
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 74637383
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 46827176
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
CID 24558469
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 55423230
(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 8838463
(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 9378626
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 27780344
N-(cyclohexylmethyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 55385621
(2S)-N-ethyl-2-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 52511486

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of (2S)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide (CID 9304183) is (2S)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for (2S)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)[C@H](C)Sc1nnc(N2CCOCC2)n1Cc1ccccc1.
What is the InChIKey of (2S)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide?
The InChIKey is NHXGZNGDVLCCSV-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-15(17(25)20-8-11-26-2)28-19-22-21-18(23-9-12-27-13-10-23)24(19)14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,20,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide?
(2S)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide has a molecular weight of 405.52 g/mol, XLogP of 1.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 9304183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).