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

C21H29N5O4S2 — CID 4520599

IUPACN-[3-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCCn1c(CCCNC(C)=O)nnc1SCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H29N5O4S2/c1-3-26-20(7-6-12-22-16(2)27)23-24-21(26)31-15-19(28)17-8-10-18(11-9-17)32(29,30)25-13-4-5-14-25/h8-11H,3-7,12-15H2,1-2H3,(H,22,27)
InChIKeyVMMWQLNNBGEPJZ-UHFFFAOYSA-N
MW479.63 g/mol
LogP2.13
Rot. Bonds11

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

N-[3-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 4520599) has the molecular formula C21H29N5O4S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-[3-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
PubChem CID4520599
Molecular FormulaC21H29N5O4S2
Molecular Weight479.63 g/mol
Exact Mass479.17
IUPAC NameN-[3-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCCn1c(CCCNC(C)=O)nnc1SCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H29N5O4S2/c1-3-26-20(7-6-12-22-16(2)27)23-24-21(26)31-15-19(28)17-8-10-18(11-9-17)32(29,30)25-13-4-5-14-25/h8-11H,3-7,12-15H2,1-2H3,(H,22,27)
InChIKeyVMMWQLNNBGEPJZ-UHFFFAOYSA-N
XLogP2.13
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 52.13
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

N-[2-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4572152
N-[3-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5058003
N-[3-[4-(4-chlorophenyl)-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4046629
N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4054858
N-[3-[4-(4-bromophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4056360
N-[3-[4-(2-fluorophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4116969
N-[2-[5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4663078
N-[3-[4-(1,3-benzodioxol-5-yl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 3272886
N-[2-[4-(4-ethoxyphenyl)-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4583672
N-[2-[4-(3,4-dimethylphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4244263
N-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4119851
N-[2-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4564631

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?
The IUPAC name of N-[3-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (CID 4520599) is N-[3-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?
The canonical SMILES for N-[3-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is CCn1c(CCCNC(C)=O)nnc1SCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[3-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?
The InChIKey is VMMWQLNNBGEPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S2/c1-3-26-20(7-6-12-22-16(2)27)23-24-21(26)31-15-19(28)17-8-10-18(11-9-17)32(29,30)25-13-4-5-14-25/h8-11H,3-7,12-15H2,1-2H3,(H,22,27).
What are the key properties of N-[3-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?
N-[3-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 479.63 g/mol, XLogP of 2.13, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 4520599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).