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

C18H25N5O4S2 — CID 4969672

IUPAC2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCOCCCn1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H25N5O4S2/c1-27-12-4-9-22-14-19-21-18(22)28-13-17(24)20-15-5-7-16(8-6-15)29(25,26)23-10-2-3-11-23/h5-8,14H,2-4,9-13H2,1H3,(H,20,24)
InChIKeyOKCJMLNJBGRLCG-UHFFFAOYSA-N
MW439.56 g/mol
LogP1.83
Rot. Bonds10

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

2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 4969672) has the molecular formula C18H25N5O4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID4969672
Molecular FormulaC18H25N5O4S2
Molecular Weight439.56 g/mol
Exact Mass439.13
IUPAC Name2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCOCCCn1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H25N5O4S2/c1-27-12-4-9-22-14-19-21-18(22)28-13-17(24)20-15-5-7-16(8-6-15)29(25,26)23-10-2-3-11-23/h5-8,14H,2-4,9-13H2,1H3,(H,20,24)
InChIKeyOKCJMLNJBGRLCG-UHFFFAOYSA-N
XLogP1.83
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2336442
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2467951
N-[3-(dimethylsulfamoyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3451317
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3928078
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 4145244
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4870011
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4878909
N-[3-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5226377
N-[4-(aminosulfonyl)phenyl]-2-(4H-1,2,4-triazol-3-ylthio)acetamide
CID 2265973
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2059467
2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4841258
N-[4-(2-Methyl-piperidine-1-sulfonyl)-phenyl]-2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 653291

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 4969672) is 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is COCCCn1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is OKCJMLNJBGRLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4S2/c1-27-12-4-9-22-14-19-21-18(22)28-13-17(24)20-15-5-7-16(8-6-15)29(25,26)23-10-2-3-11-23/h5-8,14H,2-4,9-13H2,1H3,(H,20,24).
What are the key properties of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 439.56 g/mol, XLogP of 1.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4969672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).