(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide

C20H28N4OS — CID 8724345

IUPAC(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
SMILESCC[C@@H](CNC(=O)[C@H](C)Sc1nnc(C2CC2)n1CC)c1ccccc1
InChIInChI=1S/C20H28N4OS/c1-4-15(16-9-7-6-8-10-16)13-21-19(25)14(3)26-20-23-22-18(17-11-12-17)24(20)5-2/h6-10,14-15,17H,4-5,11-13H2,1-3H3,(H,21,25)/t14-,15-/m0/s1
InChIKeyJJTOFDLXYYVERR-GJZGRUSLSA-N
MW372.54 g/mol
LogP3.97
Rot. Bonds9

About (2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide

(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide (PubChem CID 8724345) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is (2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
PubChem CID8724345
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
SMILESCC[C@@H](CNC(=O)[C@H](C)Sc1nnc(C2CC2)n1CC)c1ccccc1
InChIInChI=1S/C20H28N4OS/c1-4-15(16-9-7-6-8-10-16)13-21-19(25)14(3)26-20-23-22-18(17-11-12-17)24(20)5-2/h6-10,14-15,17H,4-5,11-13H2,1-3H3,(H,21,25)/t14-,15-/m0/s1
InChIKeyJJTOFDLXYYVERR-GJZGRUSLSA-N
XLogP3.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide with MolForge

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17404002
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 8959812
(2S)-N-cyclopropyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378100
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 17479395
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 8723904
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 8724162
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8959853
(2R)-N-(2-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8959860
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
CID 8509475
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 8723737
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 17463382
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8959806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide?
The IUPAC name of (2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide (CID 8724345) is (2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide.
What is the SMILES notation for (2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide?
The canonical SMILES for (2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide is CC[C@@H](CNC(=O)[C@H](C)Sc1nnc(C2CC2)n1CC)c1ccccc1.
What is the InChIKey of (2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide?
The InChIKey is JJTOFDLXYYVERR-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-4-15(16-9-7-6-8-10-16)13-21-19(25)14(3)26-20-23-22-18(17-11-12-17)24(20)5-2/h6-10,14-15,17H,4-5,11-13H2,1-3H3,(H,21,25)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide?
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide has a molecular weight of 372.54 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide is sourced from PubChem (CID 8724345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).