N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C22H25N5O2S — CID 7681919

IUPACN-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N[C@@H](Cc2ccccc2)C(C)=O)nnc1-c1ccncc1
InChIInChI=1S/C22H25N5O2S/c1-3-13-27-21(18-9-11-23-12-10-18)25-26-22(27)30-15-20(29)24-19(16(2)28)14-17-7-5-4-6-8-17/h4-12,19H,3,13-15H2,1-2H3,(H,24,29)/t19-/m0/s1
InChIKeyGFRAMXQVNCOZLO-IBGZPJMESA-N
MW423.54 g/mol
LogP3.16
Rot. Bonds10

About N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7681919) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7681919
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC NameN-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N[C@@H](Cc2ccccc2)C(C)=O)nnc1-c1ccncc1
InChIInChI=1S/C22H25N5O2S/c1-3-13-27-21(18-9-11-23-12-10-18)25-26-22(27)30-15-20(29)24-19(16(2)28)14-17-7-5-4-6-8-17/h4-12,19H,3,13-15H2,1-2H3,(H,24,29)/t19-/m0/s1
InChIKeyGFRAMXQVNCOZLO-IBGZPJMESA-N
XLogP3.16
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7895294
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41167325
N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681843
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41112242
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9408369
N-(3-acetamidophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7363010
N-[1-(furan-2-yl)ethyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 43033023
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8630456
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8630450
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7528566
N-(4-acetamidophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7363081
N-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40633093

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7681919) is N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)N[C@@H](Cc2ccccc2)C(C)=O)nnc1-c1ccncc1.
What is the InChIKey of N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GFRAMXQVNCOZLO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-3-13-27-21(18-9-11-23-12-10-18)25-26-22(27)30-15-20(29)24-19(16(2)28)14-17-7-5-4-6-8-17/h4-12,19H,3,13-15H2,1-2H3,(H,24,29)/t19-/m0/s1.
What are the key properties of N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 423.54 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7681919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).