(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide

C20H25N5O2S — CID 40792069

IUPAC(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
SMILESCCCC[C@H](Sc1nnc(-c2ccccc2)n1CC)C(=O)Nc1cc(C)on1
InChIInChI=1S/C20H25N5O2S/c1-4-6-12-16(19(26)21-17-13-14(3)27-24-17)28-20-23-22-18(25(20)5-2)15-10-8-7-9-11-15/h7-11,13,16H,4-6,12H2,1-3H3,(H,21,24,26)/t16-/m0/s1
InChIKeyBNMDANABOWHCQS-INIZCTEOSA-N
MW399.52 g/mol
LogP4.55
Rot. Bonds9

About (2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide

(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide (PubChem CID 40792069) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is (2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide.

Molecular Properties

Compound Name(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
PubChem CID40792069
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
SMILESCCCC[C@H](Sc1nnc(-c2ccccc2)n1CC)C(=O)Nc1cc(C)on1
InChIInChI=1S/C20H25N5O2S/c1-4-6-12-16(19(26)21-17-13-14(3)27-24-17)28-20-23-22-18(25(20)5-2)15-10-8-7-9-11-15/h7-11,13,16H,4-6,12H2,1-3H3,(H,21,24,26)/t16-/m0/s1
InChIKeyBNMDANABOWHCQS-INIZCTEOSA-N
XLogP4.55
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
CID 17441380
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
CID 17446892
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 84875772
N-(5-methyl-1,2-oxazol-3-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]hexanamide
CID 55515866
2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 43034396
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46622323
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 55448775
N-(5-methyl-1,2-oxazol-3-yl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylhexanamide
CID 51317607
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
CID 55494508
(2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41142462
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16506690
N-(5-methyl-1,2-oxazol-3-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)hexanamide
CID 42932563

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide?
The IUPAC name of (2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide (CID 40792069) is (2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide.
What is the SMILES notation for (2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide?
The canonical SMILES for (2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide is CCCC[C@H](Sc1nnc(-c2ccccc2)n1CC)C(=O)Nc1cc(C)on1.
What is the InChIKey of (2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide?
The InChIKey is BNMDANABOWHCQS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-4-6-12-16(19(26)21-17-13-14(3)27-24-17)28-20-23-22-18(25(20)5-2)15-10-8-7-9-11-15/h7-11,13,16H,4-6,12H2,1-3H3,(H,21,24,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide?
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide has a molecular weight of 399.52 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide is sourced from PubChem (CID 40792069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).