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

C23H28ClN5OS — CID 55340428

IUPACN-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)NCC(c2ccccc2Cl)N(C)C)c1
InChIInChI=1S/C23H28ClN5OS/c1-15-10-11-16(2)20(12-15)29-17(3)26-27-23(29)31-14-22(30)25-13-21(28(4)5)18-8-6-7-9-19(18)24/h6-12,21H,13-14H2,1-5H3,(H,25,30)
InChIKeyGZRPASHOXYXOKR-UHFFFAOYSA-N
MW458.03 g/mol
LogP4.36
Rot. Bonds8

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

N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55340428) has the molecular formula C23H28ClN5OS and a molecular weight of 458.03 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55340428
Molecular FormulaC23H28ClN5OS
Molecular Weight458.03 g/mol
Exact Mass457.17
IUPAC NameN-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)NCC(c2ccccc2Cl)N(C)C)c1
InChIInChI=1S/C23H28ClN5OS/c1-15-10-11-16(2)20(12-15)29-17(3)26-27-23(29)31-14-22(30)25-13-21(28(4)5)18-8-6-7-9-19(18)24/h6-12,21H,13-14H2,1-5H3,(H,25,30)
InChIKeyGZRPASHOXYXOKR-UHFFFAOYSA-N
XLogP4.36
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.03
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55340402
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862481
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-(3-methyl-1-phenylbutyl)acetamide
CID 55371877
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
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-[[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-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55338588
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 112762229

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55340428) is N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)NCC(c2ccccc2Cl)N(C)C)c1.
What is the InChIKey of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GZRPASHOXYXOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5OS/c1-15-10-11-16(2)20(12-15)29-17(3)26-27-23(29)31-14-22(30)25-13-21(28(4)5)18-8-6-7-9-19(18)24/h6-12,21H,13-14H2,1-5H3,(H,25,30).
What are the key properties of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 458.03 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55340428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).