2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide

C23H29N5OS2 — CID 112765097

IUPAC2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)NCC(c2cccs2)N2CCCC2)c1
InChIInChI=1S/C23H29N5OS2/c1-16-8-9-17(2)19(13-16)28-18(3)25-26-23(28)31-15-22(29)24-14-20(21-7-6-12-30-21)27-10-4-5-11-27/h6-9,12-13,20H,4-5,10-11,14-15H2,1-3H3,(H,24,29)
InChIKeyLZACHNPAWPFHQC-UHFFFAOYSA-N
MW455.65 g/mol
LogP4.30
Rot. Bonds8

About 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide

2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide (PubChem CID 112765097) has the molecular formula C23H29N5OS2 and a molecular weight of 455.65 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
PubChem CID112765097
Molecular FormulaC23H29N5OS2
Molecular Weight455.65 g/mol
Exact Mass455.18
IUPAC Name2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)NCC(c2cccs2)N2CCCC2)c1
InChIInChI=1S/C23H29N5OS2/c1-16-8-9-17(2)19(13-16)28-18(3)25-26-23(28)31-15-22(29)24-14-20(21-7-6-12-30-21)27-10-4-5-11-27/h6-9,12-13,20H,4-5,10-11,14-15H2,1-3H3,(H,24,29)
InChIKeyLZACHNPAWPFHQC-UHFFFAOYSA-N
XLogP4.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112794311
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 112789941
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55340428
2-methylsulfanyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 134057480
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]acetamide
CID 39988474
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55336414
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78856886
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 55334790
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-pyrazol-1-ylpropyl)acetamide
CID 138038396
2-(3,4-dimethylphenoxy)-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]acetamide
CID 35043731
2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide
CID 78773211
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide (CID 112765097) is 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide is Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)NCC(c2cccs2)N2CCCC2)c1.
What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide?
The InChIKey is LZACHNPAWPFHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS2/c1-16-8-9-17(2)19(13-16)28-18(3)25-26-23(28)31-15-22(29)24-14-20(21-7-6-12-30-21)27-10-4-5-11-27/h6-9,12-13,20H,4-5,10-11,14-15H2,1-3H3,(H,24,29).
What are the key properties of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide?
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide has a molecular weight of 455.65 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 112765097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).