2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide

C20H28N6O5S2 — CID 42987888

IUPAC2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
SMILESCCn1c(SCC(=O)NC(=O)NCCOC)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H28N6O5S2/c1-3-26-18(15-7-6-8-16(13-15)33(29,30)25-10-4-5-11-25)23-24-20(26)32-14-17(27)22-19(28)21-9-12-31-2/h6-8,13H,3-5,9-12,14H2,1-2H3,(H2,21,22,27,28)
InChIKeyYUCKEHYUWQTIFJ-UHFFFAOYSA-N
MW496.62 g/mol
LogP1.31
Rot. Bonds10

About 2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide

2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide (PubChem CID 42987888) has the molecular formula C20H28N6O5S2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
PubChem CID42987888
Molecular FormulaC20H28N6O5S2
Molecular Weight496.62 g/mol
Exact Mass496.16
IUPAC Name2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
SMILESCCn1c(SCC(=O)NC(=O)NCCOC)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H28N6O5S2/c1-3-26-18(15-7-6-8-16(13-15)33(29,30)25-10-4-5-11-25)23-24-20(26)32-14-17(27)22-19(28)21-9-12-31-2/h6-8,13H,3-5,9-12,14H2,1-2H3,(H2,21,22,27,28)
InChIKeyYUCKEHYUWQTIFJ-UHFFFAOYSA-N
XLogP1.31
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4000880
N-(2,6-dimethylphenyl)-2-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1173394
N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41136220
5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 42987880
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625304
N-[[(2S)-butan-2-yl]carbamoyl]-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7581092
ethyl 2-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2344329
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 5132162
N-(3-chloro-4-methylphenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23987465
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 41224732
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 7813279
2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3171999

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide (CID 42987888) is 2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide is CCn1c(SCC(=O)NC(=O)NCCOC)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide?
The InChIKey is YUCKEHYUWQTIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O5S2/c1-3-26-18(15-7-6-8-16(13-15)33(29,30)25-10-4-5-11-25)23-24-20(26)32-14-17(27)22-19(28)21-9-12-31-2/h6-8,13H,3-5,9-12,14H2,1-2H3,(H2,21,22,27,28).
What are the key properties of 2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide?
2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide has a molecular weight of 496.62 g/mol, XLogP of 1.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide is sourced from PubChem (CID 42987888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).