N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H19N5O2S2 — CID 649323

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1sc(NC(=O)CSc2nnc(COc3ccccc3)n2C)c(C#N)c1C
InChIInChI=1S/C19H19N5O2S2/c1-12-13(2)28-18(15(12)9-20)21-17(25)11-27-19-23-22-16(24(19)3)10-26-14-7-5-4-6-8-14/h4-8H,10-11H2,1-3H3,(H,21,25)
InChIKeyAFFUAIKUDDBWGR-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.67
Rot. Bonds7

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 649323) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID649323
Molecular FormulaC19H19N5O2S2
Molecular Weight413.53 g/mol
Exact Mass413.10
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1sc(NC(=O)CSc2nnc(COc3ccccc3)n2C)c(C#N)c1C
InChIInChI=1S/C19H19N5O2S2/c1-12-13(2)28-18(15(12)9-20)21-17(25)11-27-19-23-22-16(24(19)3)10-26-14-7-5-4-6-8-14/h4-8H,10-11H2,1-3H3,(H,21,25)
InChIKeyAFFUAIKUDDBWGR-UHFFFAOYSA-N
XLogP3.67
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 646088
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151027
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407181
N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733210
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304517
2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2947078
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126208171
2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 3605691
methyl 2-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19733182
ethyl 3-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1021856
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165548
dimethyl 5-[[2-[[5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 17265243

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 649323) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1sc(NC(=O)CSc2nnc(COc3ccccc3)n2C)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AFFUAIKUDDBWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c1-12-13(2)28-18(15(12)9-20)21-17(25)11-27-19-23-22-16(24(19)3)10-26-14-7-5-4-6-8-14/h4-8H,10-11H2,1-3H3,(H,21,25).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 413.53 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 649323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).