N-(4-tert-butylphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide

C22H22N4OS2 — CID 1281411

IUPACN-(4-tert-butylphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)(C)c1ccc(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)cc1
InChIInChI=1S/C22H22N4OS2/c1-22(2,3)16-9-11-17(12-10-16)23-19(27)14-29-21-25-24-20-26(21)18(13-28-20)15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H,23,27)
InChIKeyXYVCBJCWCZMBGD-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.49
Rot. Bonds5

About N-(4-tert-butylphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide

N-(4-tert-butylphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide (PubChem CID 1281411) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
PubChem CID1281411
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC NameN-(4-tert-butylphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)(C)c1ccc(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)cc1
InChIInChI=1S/C22H22N4OS2/c1-22(2,3)16-9-11-17(12-10-16)23-19(27)14-29-21-25-24-20-26(21)18(13-28-20)15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H,23,27)
InChIKeyXYVCBJCWCZMBGD-UHFFFAOYSA-N
XLogP5.49
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]propanamide
CID 3245845
1-(4-Benzyl-piperazin-1-yl)-2-(5-phenyl-thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 645655
N-{4-[2-(5-Phenyl-thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl)-acetyl]-phenyl}-acetamide
CID 647741
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(5-phenyl-thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 651249
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]-N-(4-phenyl-2-thiazolyl)acetamide
CID 652564
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(5-phenyl-thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 653904
2-[[5-(4-methylphenyl)-3-thiazolo[2,3-c][1,2,4]triazolyl]thio]-N-(6-methyl-2-pyridinyl)acetamide
CID 655526
N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1006911
2-[1-(3,5-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-[4-(4-fluoro-phenyl)-thiazol-2-yl]-acetamide
CID 1449684
4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 2117094
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2202285
2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]thio}-N-(5-phenyl-1,2,4-thiadiazol-3-yl)acetamide
CID 2212701

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide (CID 1281411) is N-(4-tert-butylphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide is CC(C)(C)c1ccc(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XYVCBJCWCZMBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-22(2,3)16-9-11-17(12-10-16)23-19(27)14-29-21-25-24-20-26(21)18(13-28-20)15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H,23,27).
What are the key properties of N-(4-tert-butylphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide?
N-(4-tert-butylphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide has a molecular weight of 422.58 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1281411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).