2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide

C21H30N6O3S2 — CID 16604327

IUPAC2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCC1CCN(c2nnc(SCC(=O)NC(C)c3ccc(S(N)(=O)=O)cc3)n2C2CC2)CC1
InChIInChI=1S/C21H30N6O3S2/c1-14-9-11-26(12-10-14)20-24-25-21(27(20)17-5-6-17)31-13-19(28)23-15(2)16-3-7-18(8-4-16)32(22,29)30/h3-4,7-8,14-15,17H,5-6,9-13H2,1-2H3,(H,23,28)(H2,22,29,30)
InChIKeyAAYFLHDOYMALEU-UHFFFAOYSA-N
MW478.64 g/mol
LogP2.47
Rot. Bonds8

About 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide

2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 16604327) has the molecular formula C21H30N6O3S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID16604327
Molecular FormulaC21H30N6O3S2
Molecular Weight478.64 g/mol
Exact Mass478.18
IUPAC Name2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCC1CCN(c2nnc(SCC(=O)NC(C)c3ccc(S(N)(=O)=O)cc3)n2C2CC2)CC1
InChIInChI=1S/C21H30N6O3S2/c1-14-9-11-26(12-10-14)20-24-25-21(27(20)17-5-6-17)31-13-19(28)23-15(2)16-3-7-18(8-4-16)32(22,29)30/h3-4,7-8,14-15,17H,5-6,9-13H2,1-2H3,(H,23,28)(H2,22,29,30)
InChIKeyAAYFLHDOYMALEU-UHFFFAOYSA-N
XLogP2.47
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide with MolForge

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Related Compounds

2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 55485678
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 42334419
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 135934068
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 9373222
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide
CID 16586235
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 16586652
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide
CID 16586660
N-(4-chlorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586463
N-benzyl-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586445
N-cyclopentyl-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586453
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 16586332
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 39967343

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide (CID 16604327) is 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide is CC1CCN(c2nnc(SCC(=O)NC(C)c3ccc(S(N)(=O)=O)cc3)n2C2CC2)CC1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is AAYFLHDOYMALEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3S2/c1-14-9-11-26(12-10-14)20-24-25-21(27(20)17-5-6-17)31-13-19(28)23-15(2)16-3-7-18(8-4-16)32(22,29)30/h3-4,7-8,14-15,17H,5-6,9-13H2,1-2H3,(H,23,28)(H2,22,29,30).
What are the key properties of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide?
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 478.64 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 16604327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).