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

C21H27N5OS2 — CID 112794311

IUPACN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)NCC(c2cccs2)N(C)C)c1
InChIInChI=1S/C21H27N5OS2/c1-14-8-9-15(2)17(11-14)26-16(3)23-24-21(26)29-13-20(27)22-12-18(25(4)5)19-7-6-10-28-19/h6-11,18H,12-13H2,1-5H3,(H,22,27)
InChIKeyHXWQAKCVBWKDMS-UHFFFAOYSA-N
MW429.62 g/mol
LogP3.77
Rot. Bonds8

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

N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 112794311) has the molecular formula C21H27N5OS2 and a molecular weight of 429.62 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID112794311
Molecular FormulaC21H27N5OS2
Molecular Weight429.62 g/mol
Exact Mass429.17
IUPAC NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)NCC(c2cccs2)N(C)C)c1
InChIInChI=1S/C21H27N5OS2/c1-14-8-9-15(2)17(11-14)26-16(3)23-24-21(26)29-13-20(27)22-12-18(25(4)5)19-7-6-10-28-19/h6-11,18H,12-13H2,1-5H3,(H,22,27)
InChIKeyHXWQAKCVBWKDMS-UHFFFAOYSA-N
XLogP3.77
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.62
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 112794311) is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)NCC(c2cccs2)N(C)C)c1.
What is the InChIKey of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HXWQAKCVBWKDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS2/c1-14-8-9-15(2)17(11-14)26-16(3)23-24-21(26)29-13-20(27)22-12-18(25(4)5)19-7-6-10-28-19/h6-11,18H,12-13H2,1-5H3,(H,22,27).
What are the key properties of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 429.62 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 112794311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).