N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H27N5OS — CID 7862481

IUPACN-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)NC[C@H](c2ccccc2)N(C)C)cc1
InChIInChI=1S/C22H27N5OS/c1-16-10-12-19(13-11-16)27-17(2)24-25-22(27)29-15-21(28)23-14-20(26(3)4)18-8-6-5-7-9-18/h5-13,20H,14-15H2,1-4H3,(H,23,28)/t20-/m1/s1
InChIKeyUJEFIYVJXBUWBU-HXUWFJFHSA-N
MW409.56 g/mol
LogP3.40
Rot. Bonds8

About N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7862481) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7862481
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC NameN-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)NC[C@H](c2ccccc2)N(C)C)cc1
InChIInChI=1S/C22H27N5OS/c1-16-10-12-19(13-11-16)27-17(2)24-25-22(27)29-15-21(28)23-14-20(26(3)4)18-8-6-5-7-9-18/h5-13,20H,14-15H2,1-4H3,(H,23,28)/t20-/m1/s1
InChIKeyUJEFIYVJXBUWBU-HXUWFJFHSA-N
XLogP3.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)-2-phenylethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784131
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55340402
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55340428
N-[2-(dimethylamino)-2-phenylethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 42982990
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 16538126
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 51488308
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-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[(2R)-2-(dimethylamino)-2-phenylethyl]acetamide
CID 9379281
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 27015628
N-(3,3-diphenylpropyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42734300
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2121008
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 16538060

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7862481) is N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(C)nnc2SCC(=O)NC[C@H](c2ccccc2)N(C)C)cc1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UJEFIYVJXBUWBU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-16-10-12-19(13-11-16)27-17(2)24-25-22(27)29-15-21(28)23-14-20(26(3)4)18-8-6-5-7-9-18/h5-13,20H,14-15H2,1-4H3,(H,23,28)/t20-/m1/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 409.56 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7862481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).