2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C21H25N5O4S3 — CID 26057007

IUPAC2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C21H25N5O4S3/c22-33(28,29)17-7-5-15(6-8-17)9-10-23-19(27)14-32-21-25-24-20(18-4-2-12-31-18)26(21)13-16-3-1-11-30-16/h2,4-8,12,16H,1,3,9-11,13-14H2,(H,23,27)(H2,22,28,29)/t16-/m0/s1
InChIKeyUVXIACNQRLBZEV-INIZCTEOSA-N
MW507.66 g/mol
LogP2.28
Rot. Bonds10

About 2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 26057007) has the molecular formula C21H25N5O4S3 and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID26057007
Molecular FormulaC21H25N5O4S3
Molecular Weight507.66 g/mol
Exact Mass507.11
IUPAC Name2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C21H25N5O4S3/c22-33(28,29)17-7-5-15(6-8-17)9-10-23-19(27)14-32-21-25-24-20(18-4-2-12-31-18)26(21)13-16-3-1-11-30-16/h2,4-8,12,16H,1,3,9-11,13-14H2,(H,23,27)(H2,22,28,29)/t16-/m0/s1
InChIKeyUVXIACNQRLBZEV-INIZCTEOSA-N
XLogP2.28
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide with MolForge

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Related Compounds

2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 26057009
2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 41093395
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537525
N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19725395
N-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071869
2-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 2462446
methyl 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3950973
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 19725376
N-(4-methylphenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27525037
2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 3173669
N-(3,5-dimethylphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537563
N-[(2-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537537

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 26057007) is 2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is NS(=O)(=O)c1ccc(CCNC(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)cc1.
What is the InChIKey of 2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is UVXIACNQRLBZEV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N5O4S3/c22-33(28,29)17-7-5-15(6-8-17)9-10-23-19(27)14-32-21-25-24-20(18-4-2-12-31-18)26(21)13-16-3-1-11-30-16/h2,4-8,12,16H,1,3,9-11,13-14H2,(H,23,27)(H2,22,28,29)/t16-/m0/s1.
What are the key properties of 2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 507.66 g/mol, XLogP of 2.28, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 26057007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).