(2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide

C23H28N4O2S — CID 41487246

IUPAC(2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@H](C)Sc1n[nH]c(=O)n1CCc1ccccc1
InChIInChI=1S/C23H28N4O2S/c1-17(13-14-19-9-5-3-6-10-19)24-21(28)18(2)30-23-26-25-22(29)27(23)16-15-20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3,(H,24,28)(H,25,29)/t17-,18+/m1/s1
InChIKeyBOECYPVZLIVGIN-MSOLQXFVSA-N
MW424.57 g/mol
LogP3.43
Rot. Bonds10

About (2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide

(2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide (PubChem CID 41487246) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is (2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
PubChem CID41487246
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name(2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@H](C)Sc1n[nH]c(=O)n1CCc1ccccc1
InChIInChI=1S/C23H28N4O2S/c1-17(13-14-19-9-5-3-6-10-19)24-21(28)18(2)30-23-26-25-22(29)27(23)16-15-20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3,(H,24,28)(H,25,29)/t17-,18+/m1/s1
InChIKeyBOECYPVZLIVGIN-MSOLQXFVSA-N
XLogP3.43
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 41496433
(2R)-N-ethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8602371
ethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 94777033
(2R)-N-(cyclopropylcarbamoyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41487444
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40789470
(2R)-N-benzyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7455647
4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 42885212
(2R)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 40716255
N-(2-methylpropyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24761669
(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 26011317
N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46825227
(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 8933148

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide (CID 41487246) is (2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide is C[C@H](CCc1ccccc1)NC(=O)[C@H](C)Sc1n[nH]c(=O)n1CCc1ccccc1.
What is the InChIKey of (2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The InChIKey is BOECYPVZLIVGIN-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-17(13-14-19-9-5-3-6-10-19)24-21(28)18(2)30-23-26-25-22(29)27(23)16-15-20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3,(H,24,28)(H,25,29)/t17-,18+/m1/s1.
What are the key properties of (2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide?
(2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide has a molecular weight of 424.57 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 41487246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).