2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide

C23H28N6O2S2 — CID 55384446

IUPAC2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
SMILESO=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)NC(=O)NCCc1cccs1
InChIInChI=1S/C23H28N6O2S2/c30-21(25-22(31)24-12-11-19-10-7-15-32-19)17-33-23-27-26-20(16-28-13-5-2-6-14-28)29(23)18-8-3-1-4-9-18/h1,3-4,7-10,15H,2,5-6,11-14,16-17H2,(H2,24,25,30,31)
InChIKeyNDVBKJJBNDIQQM-UHFFFAOYSA-N
MW484.65 g/mol
LogP3.48
Rot. Bonds9

About 2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide

2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide (PubChem CID 55384446) has the molecular formula C23H28N6O2S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is 2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
PubChem CID55384446
Molecular FormulaC23H28N6O2S2
Molecular Weight484.65 g/mol
Exact Mass484.17
IUPAC Name2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
SMILESO=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)NC(=O)NCCc1cccs1
InChIInChI=1S/C23H28N6O2S2/c30-21(25-22(31)24-12-11-19-10-7-15-32-19)17-33-23-27-26-20(16-28-13-5-2-6-14-28)29(23)18-8-3-1-4-9-18/h1,3-4,7-10,15H,2,5-6,11-14,16-17H2,(H2,24,25,30,31)
InChIKeyNDVBKJJBNDIQQM-UHFFFAOYSA-N
XLogP3.48
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-methoxyethylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515238
N-(tert-butylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515181
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 46821378
N-(cyclopentylcarbamoyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27737660
N-(3-methoxypropyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33017166
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 42200923
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 16515644
N-(2-methyl-4-oxopentan-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55503560
N-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33491556
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 55384384
2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24522910
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42414904

Frequently Asked Questions

What is the IUPAC name of 2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide?
The IUPAC name of 2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide (CID 55384446) is 2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide?
The canonical SMILES for 2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide is O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)NC(=O)NCCc1cccs1.
What is the InChIKey of 2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide?
The InChIKey is NDVBKJJBNDIQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S2/c30-21(25-22(31)24-12-11-19-10-7-15-32-19)17-33-23-27-26-20(16-28-13-5-2-6-14-28)29(23)18-8-3-1-4-9-18/h1,3-4,7-10,15H,2,5-6,11-14,16-17H2,(H2,24,25,30,31).
What are the key properties of 2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide?
2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide has a molecular weight of 484.65 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide is sourced from PubChem (CID 55384446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).