N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H21N5OS3 — CID 16580648

IUPACN-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-c2csc(NC(=O)CSc3nncn3CCc3cccs3)n2)cc1
InChIInChI=1S/C21H21N5OS3/c1-2-15-5-7-16(8-6-15)18-12-29-20(23-18)24-19(27)13-30-21-25-22-14-26(21)10-9-17-4-3-11-28-17/h3-8,11-12,14H,2,9-10,13H2,1H3,(H,23,24,27)
InChIKeyNGJIMTXKQDGUCV-UHFFFAOYSA-N
MW455.63 g/mol
LogP5.00
Rot. Bonds9

About N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16580648) has the molecular formula C21H21N5OS3 and a molecular weight of 455.63 g/mol. Its IUPAC name is N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16580648
Molecular FormulaC21H21N5OS3
Molecular Weight455.63 g/mol
Exact Mass455.09
IUPAC NameN-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-c2csc(NC(=O)CSc3nncn3CCc3cccs3)n2)cc1
InChIInChI=1S/C21H21N5OS3/c1-2-15-5-7-16(8-6-15)18-12-29-20(23-18)24-19(27)13-30-21-25-22-14-26(21)10-9-17-4-3-11-28-17/h3-8,11-12,14H,2,9-10,13H2,1H3,(H,23,24,27)
InChIKeyNGJIMTXKQDGUCV-UHFFFAOYSA-N
XLogP5.00
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112786993
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 9272917
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 9465663
3-(4-ethylphenyl)-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24579540
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7918142
N-(2-ethoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51294511
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18140717
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876981
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24579519
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 35730017
methyl 2-[2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate
CID 16544084
2-(3-cyano-1,2,4-triazol-4-yl)-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]acetamide
CID 51317373

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16580648) is N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(-c2csc(NC(=O)CSc3nncn3CCc3cccs3)n2)cc1.
What is the InChIKey of N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NGJIMTXKQDGUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS3/c1-2-15-5-7-16(8-6-15)18-12-29-20(23-18)24-19(27)13-30-21-25-22-14-26(21)10-9-17-4-3-11-28-17/h3-8,11-12,14H,2,9-10,13H2,1H3,(H,23,24,27).
What are the key properties of N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 455.63 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16580648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).