2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C20H19N5OS3 — CID 2077609

IUPAC2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nnc(Cc2cccs2)n1CCc1ccccc1)Nc1nccs1
InChIInChI=1S/C20H19N5OS3/c26-18(22-19-21-9-12-28-19)14-29-20-24-23-17(13-16-7-4-11-27-16)25(20)10-8-15-5-2-1-3-6-15/h1-7,9,11-12H,8,10,13-14H2,(H,21,22,26)
InChIKeyIIERGORKDHYVDD-UHFFFAOYSA-N
MW441.61 g/mol
LogP4.36
Rot. Bonds9

About 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 2077609) has the molecular formula C20H19N5OS3 and a molecular weight of 441.61 g/mol. Its IUPAC name is 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID2077609
Molecular FormulaC20H19N5OS3
Molecular Weight441.61 g/mol
Exact Mass441.08
IUPAC Name2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nnc(Cc2cccs2)n1CCc1ccccc1)Nc1nccs1
InChIInChI=1S/C20H19N5OS3/c26-18(22-19-21-9-12-28-19)14-29-20-24-23-17(13-16-7-4-11-27-16)25(20)10-8-15-5-2-1-3-6-15/h1-7,9,11-12H,8,10,13-14H2,(H,21,22,26)
InChIKeyIIERGORKDHYVDD-UHFFFAOYSA-N
XLogP4.36
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-phenylethyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2433906
N'-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 25476646
N-(3-fluorophenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2376355
N-(furan-2-ylmethyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2439250
2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 26927563
2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 16508218
2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 35719511
ethyl 4-[[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 30008878
1-(5-chlorothiophen-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2119434
(2S)-N-[(1S)-1-phenylethyl]-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51877844
(2S)-N-cyclopropyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7634272
2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 6624314

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 2077609) is 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is O=C(CSc1nnc(Cc2cccs2)n1CCc1ccccc1)Nc1nccs1.
What is the InChIKey of 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is IIERGORKDHYVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS3/c26-18(22-19-21-9-12-28-19)14-29-20-24-23-17(13-16-7-4-11-27-16)25(20)10-8-15-5-2-1-3-6-15/h1-7,9,11-12H,8,10,13-14H2,(H,21,22,26).
What are the key properties of 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 441.61 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 2077609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).