(2S)-N-(3-acetylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide

C21H23N5O2S — CID 51698476

IUPAC(2S)-N-(3-acetylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCC[C@H](Sc1nnc(-c2cccnc2)n1CC)C(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C21H23N5O2S/c1-4-18(20(28)23-17-10-6-8-15(12-17)14(3)27)29-21-25-24-19(26(21)5-2)16-9-7-11-22-13-16/h6-13,18H,4-5H2,1-3H3,(H,23,28)/t18-/m0/s1
InChIKeyOTGOLSXZPJNHJL-SFHVURJKSA-N
MW409.52 g/mol
LogP4.07
Rot. Bonds8

About (2S)-N-(3-acetylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide

(2S)-N-(3-acetylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide (PubChem CID 51698476) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
PubChem CID51698476
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name(2S)-N-(3-acetylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCC[C@H](Sc1nnc(-c2cccnc2)n1CC)C(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C21H23N5O2S/c1-4-18(20(28)23-17-10-6-8-15(12-17)14(3)27)29-21-25-24-19(26(21)5-2)16-9-7-11-22-13-16/h6-13,18H,4-5H2,1-3H3,(H,23,28)/t18-/m0/s1
InChIKeyOTGOLSXZPJNHJL-SFHVURJKSA-N
XLogP4.07
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-N-(3-acetylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide with MolForge

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Related Compounds

(2R)-N-(3-acetylphenyl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2547704
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1071824
(2S)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
CID 39819198
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 3140148
(2S)-N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7651483
N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112785462
(2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7168600
N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 2941327
N-(3-acetylphenyl)-2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16538440
(2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 7339404
(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 7339403
(2S)-N-cyclohexyl-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40932654

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The IUPAC name of (2S)-N-(3-acetylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide (CID 51698476) is (2S)-N-(3-acetylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide is CC[C@H](Sc1nnc(-c2cccnc2)n1CC)C(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The InChIKey is OTGOLSXZPJNHJL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-4-18(20(28)23-17-10-6-8-15(12-17)14(3)27)29-21-25-24-19(26(21)5-2)16-9-7-11-22-13-16/h6-13,18H,4-5H2,1-3H3,(H,23,28)/t18-/m0/s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
(2S)-N-(3-acetylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide has a molecular weight of 409.52 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 51698476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).