N-(3-acetylphenyl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H27N5O2S — CID 2087382

IUPACN-(3-acetylphenyl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)N(C)C)n2Cc2ccccc2)c1
InChIInChI=1S/C23H27N5O2S/c1-16(27(3)4)22-25-26-23(28(22)14-18-9-6-5-7-10-18)31-15-21(30)24-20-12-8-11-19(13-20)17(2)29/h5-13,16H,14-15H2,1-4H3,(H,24,30)/t16-/m0/s1
InChIKeyFEABXFDWPBAQMQ-INIZCTEOSA-N
MW437.57 g/mol
LogP3.88
Rot. Bonds9

About N-(3-acetylphenyl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-acetylphenyl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2087382) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2087382
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC NameN-(3-acetylphenyl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)N(C)C)n2Cc2ccccc2)c1
InChIInChI=1S/C23H27N5O2S/c1-16(27(3)4)22-25-26-23(28(22)14-18-9-6-5-7-10-18)31-15-21(30)24-20-12-8-11-19(13-20)17(2)29/h5-13,16H,14-15H2,1-4H3,(H,24,30)/t16-/m0/s1
InChIKeyFEABXFDWPBAQMQ-INIZCTEOSA-N
XLogP3.88
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512238
N-(3-acetylphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 653605
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 16512297
N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41040640
2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 4640901
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 2517978
methyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 651945
N-(3-acetylphenyl)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163487
N-(3-acetylphenyl)-2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 16515981
N-(3-acetylphenyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7714618
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
CID 40918479
N-(4-acetylphenyl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1151545

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2087382) is N-(3-acetylphenyl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)N(C)C)n2Cc2ccccc2)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FEABXFDWPBAQMQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-16(27(3)4)22-25-26-23(28(22)14-18-9-6-5-7-10-18)31-15-21(30)24-20-12-8-11-19(13-20)17(2)29/h5-13,16H,14-15H2,1-4H3,(H,24,30)/t16-/m0/s1.
What are the key properties of N-(3-acetylphenyl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 437.57 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2087382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).