2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide

C27H32N6OS2 — CID 19641848

IUPAC2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3nc(-c4ccc(C)c(C)c4)cs3)n2CC)cc1
InChIInChI=1S/C27H32N6OS2/c1-6-32(7-2)22-13-11-20(12-14-22)25-30-31-27(33(25)8-3)36-17-24(34)29-26-28-23(16-35-26)21-10-9-18(4)19(5)15-21/h9-16H,6-8,17H2,1-5H3,(H,28,29,34)
InChIKeyJKZCNEVYXRUGFH-UHFFFAOYSA-N
MW520.73 g/mol
LogP6.28
Rot. Bonds10

About 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide

2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 19641848) has the molecular formula C27H32N6OS2 and a molecular weight of 520.73 g/mol. Its IUPAC name is 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID19641848
Molecular FormulaC27H32N6OS2
Molecular Weight520.73 g/mol
Exact Mass520.21
IUPAC Name2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3nc(-c4ccc(C)c(C)c4)cs3)n2CC)cc1
InChIInChI=1S/C27H32N6OS2/c1-6-32(7-2)22-13-11-20(12-14-22)25-30-31-27(33(25)8-3)36-17-24(34)29-26-28-23(16-35-26)21-10-9-18(4)19(5)15-21/h9-16H,6-8,17H2,1-5H3,(H,28,29,34)
InChIKeyJKZCNEVYXRUGFH-UHFFFAOYSA-N
XLogP6.28
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.73
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(4,5-dimethylthiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720861
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19641735
2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 17306164
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304528
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716324
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 19641892
4-(diethylamino)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4646217
2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 17301827
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638974
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 21166298
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165182
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8021873

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide (CID 19641848) is 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide is CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3nc(-c4ccc(C)c(C)c4)cs3)n2CC)cc1.
What is the InChIKey of 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is JKZCNEVYXRUGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6OS2/c1-6-32(7-2)22-13-11-20(12-14-22)25-30-31-27(33(25)8-3)36-17-24(34)29-26-28-23(16-35-26)21-10-9-18(4)19(5)15-21/h9-16H,6-8,17H2,1-5H3,(H,28,29,34).
What are the key properties of 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide?
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 520.73 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 19641848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).