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

C20H28N6O2S — CID 9488003

IUPACN,N-dimethyl-2-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide
SMILESCc1ccccc1-n1c(C)nnc1SCC(=O)N1CCN(CC(=O)N(C)C)CC1
InChIInChI=1S/C20H28N6O2S/c1-15-7-5-6-8-17(15)26-16(2)21-22-20(26)29-14-19(28)25-11-9-24(10-12-25)13-18(27)23(3)4/h5-8H,9-14H2,1-4H3
InChIKeyVDIRZHWDTLKXTP-UHFFFAOYSA-N
MW416.55 g/mol
LogP1.21
Rot. Bonds6

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

N,N-dimethyl-2-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide (PubChem CID 9488003) has the molecular formula C20H28N6O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide
PubChem CID9488003
Molecular FormulaC20H28N6O2S
Molecular Weight416.55 g/mol
Exact Mass416.20
IUPAC NameN,N-dimethyl-2-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide
SMILESCc1ccccc1-n1c(C)nnc1SCC(=O)N1CCN(CC(=O)N(C)C)CC1
InChIInChI=1S/C20H28N6O2S/c1-15-7-5-6-8-17(15)26-16(2)21-22-20(26)29-14-19(28)25-11-9-24(10-12-25)13-18(27)23(3)4/h5-8H,9-14H2,1-4H3
InChIKeyVDIRZHWDTLKXTP-UHFFFAOYSA-N
XLogP1.21
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41164619
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 112800251
1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone
CID 42734203
N-cyclopropyl-2-[4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide
CID 25355654
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41291760
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46787950
2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 42798708
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2528779
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40668240
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 1080941

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide?
The IUPAC name of 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) is N,N-dimethyl-2-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide is Cc1ccccc1-n1c(C)nnc1SCC(=O)N1CCN(CC(=O)N(C)C)CC1.
What is the InChIKey of N,N-dimethyl-2-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide?
The InChIKey is VDIRZHWDTLKXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2S/c1-15-7-5-6-8-17(15)26-16(2)21-22-20(26)29-14-19(28)25-11-9-24(10-12-25)13-18(27)23(3)4/h5-8H,9-14H2,1-4H3.
What are the key properties of N,N-dimethyl-2-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide?
N,N-dimethyl-2-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide has a molecular weight of 416.55 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9488003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).