N-cyclopropyl-2-[4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide

C21H28N6O3S — CID 25355654

IUPACN-cyclopropyl-2-[4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide
SMILESCOc1ccccc1-n1c(C)nnc1SCC(=O)N1CCN(CC(=O)NC2CC2)CC1
InChIInChI=1S/C21H28N6O3S/c1-15-23-24-21(27(15)17-5-3-4-6-18(17)30-2)31-14-20(29)26-11-9-25(10-12-26)13-19(28)22-16-7-8-16/h3-6,16H,7-14H2,1-2H3,(H,22,28)
InChIKeyGNGQRIAUVUICIG-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.10
Rot. Bonds8

About N-cyclopropyl-2-[4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide

N-cyclopropyl-2-[4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide (PubChem CID 25355654) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide
PubChem CID25355654
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC NameN-cyclopropyl-2-[4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide
SMILESCOc1ccccc1-n1c(C)nnc1SCC(=O)N1CCN(CC(=O)NC2CC2)CC1
InChIInChI=1S/C21H28N6O3S/c1-15-23-24-21(27(15)17-5-3-4-6-18(17)30-2)31-14-20(29)26-11-9-25(10-12-26)13-19(28)22-16-7-8-16/h3-6,16H,7-14H2,1-2H3,(H,22,28)
InChIKeyGNGQRIAUVUICIG-UHFFFAOYSA-N
XLogP1.10
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclopentyl-2-[[4-(2-methoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395686
N,N-dimethyl-2-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide
CID 9488003
2-[[4-(2-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 42734491
N-cyclopentyl-2-[[4-(2-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395793
N-cyclopropyl-2-[4-[2-(2-ethoxyphenoxy)acetyl]piperazin-1-yl]acetamide
CID 55408712
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2544184
1-(azepan-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40550191
N-(3-chloro-4-methylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1157473
2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 23999124
N-cyclohexyl-4-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxamide
CID 55634562
1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78774047
2-[4-[2-(4-chlorophenyl)sulfanylacetyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 31427469

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide (CID 25355654) is N-cyclopropyl-2-[4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide is COc1ccccc1-n1c(C)nnc1SCC(=O)N1CCN(CC(=O)NC2CC2)CC1.
What is the InChIKey of N-cyclopropyl-2-[4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide?
The InChIKey is GNGQRIAUVUICIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-15-23-24-21(27(15)17-5-3-4-6-18(17)30-2)31-14-20(29)26-11-9-25(10-12-26)13-19(28)22-16-7-8-16/h3-6,16H,7-14H2,1-2H3,(H,22,28).
What are the key properties of N-cyclopropyl-2-[4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide?
N-cyclopropyl-2-[4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide has a molecular weight of 444.56 g/mol, XLogP of 1.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 25355654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).